Phytochemical database

No Ligand ID Drug Group Generic Name Name of Plant MW Smile Edit
12101 HB12101 Phytochemical shanciol,e Pleione bulbocodioides 450.48 c1cc2c(cc1O)CCc1c2c(cc2c1C[C@H]([C@@H](O2)c1cc(c(c(c1)OC)O)OC)O)OC
12102 HB12102 Phytochemical shanciol Pleione bulbocodioides 420.45 c1cc2c(cc1O)CCc1c2c(cc2c1C[C@H]([C@@H](O2)c1ccc(c(c1)OC)O)O)OC
12103 HB12103 Phytochemical shanciol,f Pleione bulbocodioides 420.45 c1cc2c(cc1O)CCc1c2c(cc2c1C[C@H]([C@H](O2)c1ccc(c(c1)OC)O)O)OC
12104 HB12104 Phytochemical Sulfuretin Cotinus coggygria Scop. 270.24 c1cc2c(cc1O)O/C(=C/c1cc(c(cc1)O)O)/C2=O
12105 HB12105 Phytochemical 7,4'-Dihydroxyflavan Broussonetia papyrifera 242.27 c1cc2c(cc1O)O[C@@H](CC2)c1ccc(cc1)O
12106 HB12106 Phytochemical Sojagol Siegesbeckia orientalis L., Glycine max (L.) Merr. 336.34 c1cc2c(cc1O)oc(=O)c1c2oc2c1ccc1c2CCC(O1)(C)C
12107 HB12107 Phytochemical 4',7-Dihydroxyflavone Glycyrrhiza inflata, Glycyrrhiza yunnanensis Cheng f. et L.K. Tai, Glycyrrhiza yunnanensis Cheng f. et L.K. Tai, Sophora vicllfolia Hance 254.24 c1cc2c(cc1O)oc(cc2=O)c1ccc(cc1)O
12108 HB12108 Phytochemical (-)-Medicarpin Dalbergia variabilis, Trifolium pratense L., Dalbergia variabilis, Astragalus mongholicus Bge. 270.28 c1cc2c(cc1O)OC[C@@H]1[C@H]2Oc2c1ccc(c2)OC
12109 HB12109 Phytochemical 2',7-Dihydroxy-4',5'-dimethoxyisoflavone Dalbergia odorifera 314.29 c1cc2c(cc1O)occ(c2=O)c1cc(c(cc1O)OC)OC
12110 HB12110 Phytochemical Bianfugenine Menispermum dauricum DC. 351.35 c1cc2c(cc1OC)C(=O)c1c3c2nccc3c(c(c1OC)OC)OC
12111 HB12111 Phytochemical Bianfugedine Menispermum dauricum DC. 305.28 c1cc2c(cc1OC)C(=O)c1c3c2nccc3cc2c1OCO2
12112 HB12112 Phytochemical N,N-Dimethyl-5-methoxy tryptamine Phalaris arundinacea, Phalaris arundinacea, Desmodium gangeticum (L.) DC., Desmodium gangeticum (L.) DC., Evodia rutaecarpa, Desmodium pulchellum (L.) Benth., Desmodium pulchellum (L.) Benth. 218.30 c1cc2c(cc1OC)c(c[nH]2)CCN(C)C
12113 HB12113 Phytochemical 6-Methoxy dictamnine Ruta graveolens L., Ptelea trifoliata 229.23 c1cc2c(cc1OC)c(c1c(n2)occ1)OC
12114 HB12114 Phytochemical shancilin Pleione bulbocodioides 484.54 c1cc2c(cc1Oc1c(cc(cc1OC)CCc1cccc(c1)O)O)CCc1c2c(cc(c1)OC)O
12115 HB12115 Phytochemical Sinenofuranal Aquilaria sinensis 236.35 C1CC2C(CCC3CC2(C1C=O)OC3(C)C)C
12116 HB12116 Phytochemical Sinenofuranol Aquilaria sinensis 238.37 C1CC2C(CCC3CC2(C1CO)OC3(C)C)C
12117 HB12117 Phytochemical Kokusagine Orixa japonica Thunb. 243.22 c1cc2c(nc3c(c2OC)cco3)c2OCOc12
12118 HB12118 Phytochemical Pachyrhizone Pachyrhizus erosus ( L.) Urban 366.32 c1cc2c(o1)c(c1c(c2)C(=O)C2C(O1)COc1c2cc2c(c1)OCO2)OC
12119 HB12119 Phytochemical Praeruptorin D Peucedanum praeruptorum 426.46 c1cc2c(oc(=O)cc2)c2[C@@H]([C@@H](C(Oc12)(C)C)OC(=O)/C(=C\C)/C)OC(=O)/C(=C\C)/C
12120 HB12120 Phytochemical Praeroside II Peucedanum praeruptorum 424.40 c1cc2c(oc(=O)cc2)c2[C@H]([C@@H](O[C@@H]3O[C@@H]([C@H]([C@@H]([C@H]3O)O)O)CO)C(Oc12)(C)C)O
12121 HB12121 Phytochemical (+)-Praeruptorin E Peucedanum praeruptorum, Seseli tortuosum 428.48 c1cc2c(oc(=O)cc2)c2[C@H]([C@H](C(Oc12)(C)C)OC(=O)/C(=C\C)/C)OC(=O)CC(C)C
12122 HB12122 Phytochemical Praeroside III Peucedanum praeruptorum 424.40 c1cc2c(oc(=O)cc2)c2[C@H]([C@H](O[C@@H]3O[C@@H]([C@H]([C@@H]([C@H]3O)O)O)CO)C(Oc12)(C)C)O
12123 HB12123 Phytochemical Praeroside V Peucedanum praeruptorum 408.40 c1cc2c(oc(=O)cc2)c2C[C@@H](C(Oc12)(C)C)O[C@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO
12124 HB12124 Phytochemical Praeroside IV Peucedanum praeruptorum 408.40 c1cc2c(oc(=O)cc2)c2C[C@@H](O[C@@H]3O[C@@H]([C@H]([C@@H]([C@H]3O)O)O)CO)C(Oc12)(C)C
12125 HB12125 Phytochemical (±)-4'-O-Acetyl-3'-O-angeloyl-cis-khellactone Peucedanum praeruptorum 386.40 c1cc2c(oc1=O)c1c(cc2)OC([C@@H]([C@@H]1OC(=O)C)OC(=O)/C(=C\C)/C)(C)C
12126 HB12126 Phytochemical 6-(2-methoxy-Z-vinyl)-7-methyl-pyranocoumarin Ficus carica L. 216.23 c1cc2c(oc1=O)cc(c(c2)/C=C\OC)C
12127 HB12127 Phytochemical D-Isoborneol Zingiber officinale, Artemisia annua L. 154.25 C1CC2C[C@@H](C1(C)C2(C)C)O
12128 HB12128 Phytochemical N-Methyldendrobium Dendrobium nobile, Lycoris radiata (L'Her.) Herb. 328.40 C1CC2C3([C@@H]1C[N+662](C3[C@@H]1C([C@@H]2C(=O)O1)C(C)C)(C)C)C
12129 HB12129 Phytochemical Hainanensine Cephalotaxus fortunei Hook. f., Cephalotaxus hainanensis Li 299.32 C1Cc2c3C(=C4N1CCC4)C(=O)[C@](c3c1c(c2)OCO1)(O)C
12130 HB12130 Phytochemical Elymoclavine Claviceps purpurea (Fr.) Tul. 254.33 c1cc2c3c(c1)[C@@H]1[C@@H](Cc3c[nH]2)N(CC(=C1)CO)C
12131 HB12131 Phytochemical Agroclavine Claviceps purpurea (Fr.) Tul. 238.33 c1cc2c3c(c1)C1C(Cc3c[nH]2)N(CC(=C1)C)C
12132 HB12132 Phytochemical Mansonone E Ulmus parvifolia jacq. 242.27 c1cc2c3c(c1C)C(=O)C(=O)C(=C3OCC2C)C
12133 HB12133 Phytochemical N-Methyl hernangerine Lindera megaphylla Hemsl. 325.36 C1Cc2c3C(N1C)Cc1c(c3c3c(c2)OCO3)c(c(cc1)O)OC
12134 HB12134 Phytochemical celogentin,c Celosia argentea c1cc2c3cc1C(=C(C)C)[C@H](NC(=O)C1NC(=O)CC1)C(=O)NC(C(=O)NC(=C(C)C)C(=O)N[C@H]1Cc2c([nH]3)n2cc(nc2)C[C@H](NC(=O)C(CCCNC(=N)N)NC(=O)C2N(C1=O)CCC2)C(=O)O)CC(C)C
12135 HB12135 Phytochemical celogentin,b Celosia argentea c1cc2c3cc1C(=C(C)C)C(NC(=O)C1NC(=O)CC1)C(=O)NC(C(=O)NC(=C(C)C)C(=O)NC1Cc2c([nH]3)n2cc(nc2)CC(NC(=O)C(NC1=O)CCCNC(=N)N)C(=O)NC(C(=O)O)Cc1c[nH]cn1)CC(C)C
12136 HB12136 Phytochemical Versicolactone B Aristolochia versicolar S. M. Hwang, Aristolochia mollissima Hance 250.33 C1CC2CC([C@H](CC=C(C1O)C)C(=C)C)OC2=O
12137 HB12137 Phytochemical Santenone Santalum album 138.21 C1CC2CC(=O)C1(C)C2C
12138 HB12138 Phytochemical Methyl lagerine Lagerstroemia indica L. 437.53 c1cc2ccc1CCC(=O)O[C@H]1C[C@@H]3N([C@H](c4cc(c(c(O2)c4)OC)OC)C1)CCCC3
12139 HB12139 Phytochemical acenaphthene Artemisia scoparia 154.21 C1Cc2cccc3cccc1c23
12140 HB12140 Phytochemical N-Methylcytisine Spartium junceum, Cytisus laburnum, Cytisus laburnum, Sophora flavescens Alt., Sophora flavescens Alt. 204.27 c1cc2n(c(=O)c1)CC1CN(CC2C1)C
12141 HB12141 Phytochemical Pseudopelletierine Punica granatum 153.22 C1CC2N(C(C1)CC(=O)C2)C
12142 HB12142 Phytochemical 2,6-Decamethylene pyridine Moschus moschiferus L., Moschus sifanicus Przewalski, Moschus berezovskii Flerov. 217.35 c1cc2nc(c1)CCCCCCCCCC2
12143 HB12143 Phytochemical 12s,16s(r)-dihydroxy-ent-labda-7,13-dien-15,16-olide Vitex trifolia 334.45 C1CCC([C@@H]2[C@@]1([C@@H](C(=CC2)C)C[C@@H](C1=CC(=O)OC1O)O)C)(C)C
12144 HB12144 Phytochemical beta-carotene Spirodela polyrrhiza, Lycium barbarum, Citrus reticulata 536.87 C1CCC(=C(C1(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(CCCC1(C)C)C)\C)\C)/C)/C)C
12145 HB12145 Phytochemical ?-Carotene Dolichos lablab L., Elaeis guineensis, Daucus carota L., Diospyros kaki, Lycopersicon esculentum Mill., Zea mays 536.87 C1CCC(=C(C1(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@H]1C(=CCCC1(C)C)C)/C)/C)C
12146 HB12146 Phytochemical ?-Carotene Daucus carota L., Capsicum annuum, Carica papaya L., Diospyros kaki, Lycopersicon esculentum Mill., Zea mays 536.87 C1CCC(=C(C1(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/CCC=C(C)C)/C)/C)C
12147 HB12147 Phytochemical ?-Carotene Daucus carota L., Capsicum annuum, Lycium chinense Mill., Medicago sativa L., Capsicum frutescens L., Aloe vera L. var. chinensis (Haw.) Berger, Urtica dioica L., Carica papaya L., Ginkgo biloba L. 536.87 C1CCC(=C(C1(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C)/C)/C)C
12148 HB12148 Phytochemical Echinenone Penaeus orientalis Kishinouye 418.65 C1CCC(=C(C1(C)C)/C=C/C(=C/C=C/C=C(/C=C/C1=C(C)C(=O)CCC1(C)C)\C)/C)C
12149 HB12149 Phytochemical beta-ionone Nardostachys chinensis 192.30 C1CCC(=C(C1(C)C)/C=C/C(=O)C)C
12150 HB12150 Phytochemical Methylene cyclopentane Artemisia mongolica (Fisch. ex Bess.) Nakai 82.14 C1CCC(=C)C1
12151 HB12151 Phytochemical eudesma-4,11-dien-9-one Nardostachys chinensis 218.34 C1CCC(=C2C[C@H](C(=C)C)CC(=O)[C@@]12C)C
12152 HB12152 Phytochemical Octalupine Cytisus scoparius 264.36 C1CCC(=O)N2[C@H]1[C@@H]1C[C@H](C2)[C@H]2N(C1)CC[C@@H](C2)O
12153 HB12153 Phytochemical Lupanine Cytisus scoparius, Cytisus scoparius, Thermopsis lanceolata R. Br., Thermopsis lanceolata R. Br., Leontice robustum (Maxim.) Diels, Sophora flavescens Alt., Sophora flavescens Alt., Lupinus albus, Lupinus albus 248.36 C1CCC(=O)N2C1C1CN3C(CCCC3)C(C2)C1
12154 HB12154 Phytochemical Dihydro-?-ionone Osmanthus fragrans Lour. 194.31 C1CCC(C(=C1C)CCC(=O)C)(C)C
12155 HB12155 Phytochemical Aeginetic acid Aeginetia indica L. 268.35 C1CCC(C(C1(C)C)(/C=C/C(=C/C(=O)O)/C)O)(C)O
12156 HB12156 Phytochemical 8-O-(2-Hydroxycinnamoyl)harpagide Scrophularia ningpoensis 510.49 c1ccc(c(c1)/C=C/C(=O)O[C@@]1([C@@H]2[C@]([C@@H](C1)O)(C=CO[C@H]2O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)O)C)O
12157 HB12157 Phytochemical N-Salicylidene-salicylamine Fagopyrum esculentum Moench 227.26 c1ccc(c(c1)/C=N/Cc1c(cccc1)O)O
12158 HB12158 Phytochemical n-Valerophenone-O-carboxylic acid Angelica sinensis 206.24 c1ccc(c(c1)C(=O)CCCC)C(=O)O
12159 HB12159 Phytochemical phthalic,acid Poria cocos 166.13 c1ccc(c(c1)C(=O)O)C(=O)O
12160 HB12160 Phytochemical Salicylic acid Plantago major L., Plantago major L., Tulipa gesneriana L., Tulipa gesneriana L., Sauromatum guttatum, Sauromatum guttatum, Panax ginseng C. A. Mey., Panax ginseng C. A. Mey., Pterocarya stenoptera DC., Cossypium herbaceum L., Inula britannica L., Cossypi 138.12 c1ccc(c(c1)C(=O)O)O
12161 HB12161 Phytochemical Ditertbutyl phthalate Panax pseudo-ginseng Wall. var. notoginseng (Burk.) Hoo et Tseng, Panax notoginseng 278.34 c1ccc(c(c1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
12162 HB12162 Phytochemical Dimethyl phthalate Angelica sinensis 194.18 c1ccc(c(c1)C(=O)OC)C(=O)OC
12163 HB12163 Phytochemical Benzoic acid 2-methyl amino methyl ester Citrus reticulate 165.19 c1ccc(c(c1)C(=O)OC)NC
12164 HB12164 Phytochemical Bis(2-ethylbutyl)phthalate Oenanthe javanica (Bl.) DC. 334.45 c1ccc(c(c1)C(=O)OCC(CC)CC)C(=O)OCC(CC)CC
12165 HB12165 Phytochemical Diethylphthalate Oenanthe javanica (Bl.) DC. 222.24 c1ccc(c(c1)C(=O)OCC)C(=O)OCC
12166 HB12166 Phytochemical Elatine Consolida ajacis (L.) Schur 694.81 c1ccc(c(c1)C(=O)OCC12C3C4(C(CC1)OC)C1C5C6(C(C3OC)(OCO6)C4N(C2)CC)C[C@@H](C(C1)C5OC)OC)N1C(=O)CC(C1=O)C
12167 HB12167 Phytochemical n-Butyl-2-ethylbutylphthalate Oenanthe javanica (Bl.) DC. 306.40 c1ccc(c(c1)C(=O)OCCCC)C(=O)OCC(CC)CC
12168 HB12168 Phytochemical Dibutyl phthalate Achyranthes bidentata, Echinops grijsii Hance 278.34 c1ccc(c(c1)C(=O)OCCCC)C(=O)OCCCC
12169 HB12169 Phytochemical Diisocapryl phthalate Panax pseudo-ginseng Wall. var. notoginseng (Burk.) Hoo et Tseng, Panax notoginseng 390.56 c1ccc(c(c1)C(=O)OCCCCCC(C)C)C(=O)OCCCCCC(C)C
12170 HB12170 Phytochemical Dicapryl phthalate Panax notoginseng 390.56 c1ccc(c(c1)C(=O)OCCCCCCCC)C(=O)OCCCCCCCC
12171 HB12171 Phytochemical glycycoumarin Glycyrrhiza uralensis, Glycyrrhiza uralensis 352.38 c1ccc(c(c1)c1cc2c(oc1=O)cc(c(c2OC)CC=C(C)C)O)O
12172 HB12172 Phytochemical Populoside Prunus davidiana 448.42 c1ccc(c(c1)COC(=O)/C=C/c1cc(c(cc1)O)O)OC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
12173 HB12173 Phytochemical Ethyl N-docosanoylanthranilate Centiana tibetica King 487.76 c1ccc(c(c1)NC(=O)CCCCCCCCCCCCCCCCCCCCC)C(=O)OCC
12174 HB12174 Phytochemical o-Coumaric acid Melilotus suaveolens Ledeb., Citrus limon Burm., Eupatorium fortunei, Allium cepa L., Foeniculum vulgare Mill. 164.16 c1ccc(c(c1)O)/C=C/C(=O)O
12175 HB12175 Phytochemical (2S)-(O-Hydroxyphenyl)lactate Crocus sativus L. 182.17 c1ccc(c(c1)O)C[C@@H](C(=O)O)O
12176 HB12176 Phytochemical Isouvaretin Uvaria angolensis 378.42 c1ccc(c(c1)O)Cc1c(O)cc(c(c1OC)C(=O)CCc1ccccc1)O
12177 HB12177 Phytochemical 5-dimethoxybibenzy Dioscorea opposita 274.31 c1ccc(c(c1)O)CCc1cc(c(c(c1)OC)O)OC
12178 HB12178 Phytochemical 4-dimethoxy-2-hydroxybibenzyl Dioscorea opposita 274.31 c1ccc(c(c1)O)CCc1cc(c(c(c1)OC)OC)O
12179 HB12179 Phytochemical 5-trihydroxybibenzyl Dioscorea opposita 230.26 c1ccc(c(c1)O)CCc1cc(cc(c1)O)O
12180 HB12180 Phytochemical batatasin IV Dioscorea opposita 244.29 c1ccc(c(c1)O)CCc1cc(cc(c1)O)OC
12181 HB12181 Phytochemical ortho-Aminophenol Aconitum carmichaeli 109.13 c1ccc(c(c1)O)N
12182 HB12182 Phytochemical catechol Rosa chinensis, Ziziphus jujuba Mill., Nelumbo nucifera Gaertn, Illicium verum, Amomum tsao-ko Crevost, Prunus persica, Luffa cylindrica (L.) Roem. 110.11 c1ccc(c(c1)O)O
12183 HB12183 Phytochemical Grandidentatin Prunus davidiana 424.44 C1CCC(C(C1)O)OC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)OC(=O)/C=C/c1ccc(cc1)O
12184 HB12184 Phytochemical Populin Populus tomentosa Carr. 390.38 c1ccc(c(c1)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)COC(=O)c1ccccc1)O)O)O)CO
12185 HB12185 Phytochemical Metolachlor Oryza sativa 283.79 c1ccc(c(c1C)N(C(=O)CCl)C(C)COC)CC
12186 HB12186 Phytochemical 2,3-Dicresol Angelica sinensis 122.16 c1ccc(c(c1O)C)C
12187 HB12187 Phytochemical Laccol Toxicodendron succedaneum (L.) O. Kuntze 348.56 c1ccc(c(c1O)O)CCCCCCCCCCCCCCCCC
12188 HB12188 Phytochemical 5-trihydroxy-2-methoxybibenzyl Dioscorea opposita 260.29 c1ccc(c(c1O)OC)CCc1cc(cc(c1)O)O
12189 HB12189 Phytochemical 2-Methoxybenzyl-2,6-dimethoxybenzoate Solidago virgaurea L. var. leiocarpa (Benth.) A. Gray 302.32 c1ccc(c(c1OC)C(=O)OCc1ccccc1OC)OC
12190 HB12190 Phytochemical trigonelline Morus alba, Pinellia ternata, Quisqualis indica, Abrus precatorius L., Cannabis sativa, Achillea millefolium L., Cucurbita moschata (Duch.) Poiret, Solanum melongena L., Solanum melongena L., Medicago sativa L., Trigonella foenum-graecum L., Cannabis sati 135.13 c1ccc(c[n+209]1C)C(=O)O
12191 HB12191 Phytochemical Sylvestrene Angelica pubescens 136.23 C1CCC(C=C1C)C(=C)C
12192 HB12192 Phytochemical Aristolene Nardostachys chinensis Batal. 204.35 C1CCC(C2(C1=CCC1C2C1(C)C)C)C
12193 HB12193 Phytochemical Multiflor-7-ene Polypodium niponicum Mett. 410.72 C1CCC(C2[C@]1(C1C(=CC2)[C@@]2(C(CC1)([C@H]1[C@@](CC2)(CCC(C1)(C)C)C)C)C)C)(C)C
12194 HB12194 Phytochemical Purpeline Rauwolfia cumminsll, Rauwolfia vomitoria Afzel ex Spreng 336.43 c1ccc(c2c1[C@@]13[C@@H](N2C)[C@@H]2N4[C@H](C1)[C@H](C3=O)[C@H](C2)/C(=C/C)/C4)OC
12195 HB12195 Phytochemical Norjuzunal Damnacanthus indicus Gaertn. f. 284.22 c1ccc(c2c1C(=O)c1c(C2=O)cc(c(c1O)C=O)O)O
12196 HB12196 Phytochemical Gonioffithine Goniothalamus griffithii Hook. f. et Thoms 295.29 c1ccc(c2c1c1c3c(c2)[nH]c(=O)c3cc(c1O)OC)OC
12197 HB12197 Phytochemical 4-Methoxy-1,2-benzodioxole Cornus officinalis 152.15 c1ccc(c2c1OOC2)OC
12198 HB12198 Phytochemical (Z)-8-?-D-Glucopyranosyloxycinnamic acid Onobrychis vicllfolia 326.30 c1ccc(cc1)/C=C(\O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)/C(=O)O
12199 HB12199 Phytochemical (E)-4-Phenyl-3-buten-2-one Scutellaria balcalensis Georgi 146.19 c1ccc(cc1)/C=C/C(=O)C
12200 HB12200 Phytochemical 2-(2-Hydroxy-1-methyl-2-phenylethyl)-4,5-dimethoxyphenol Dalbergia cochinchinensis 288.34 c1ccc(cc1)[C@@H]([C@H](C)c1c(O)cc(c(c1)OC)OC)O

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