Phytochemical database

No Ligand ID Drug Group Generic Name Name of Plant MW Smile Edit
12301 HB12301 Phytochemical Rutacridone Ruta graveolens L. 307.34 c1ccc2c(c1)c(=O)c1c([nH]2)c2c(cc1OC)OC(C2)C(=C)C
12302 HB12302 Phytochemical 4-Hydroxy-2-carboxyanthraquinone Rubia cordifolia L. 268.22 c1ccc2c(c1)C(=O)c1c(C2=O)c(cc(c1)C(=O)O)O
12303 HB12303 Phytochemical quinizorin(1,4-dihydroxyanthraquinone) Cassia obtusifolia L. 240.21 c1ccc2c(c1)C(=O)c1c(C2=O)c(ccc1O)O
12304 HB12304 Phytochemical 2-hydroxy-3-methylanthraquinone Morinda officinalis, Oldenlandia diffusa 238.24 c1ccc2c(c1)C(=O)c1c(C2=O)cc(c(c1)O)C
12305 HB12305 Phytochemical 2-Hydroxy-3-hydroxymethyl anthraquinone Morinda officinalis 254.24 c1ccc2c(c1)C(=O)c1c(C2=O)cc(c(c1)O)CO
12306 HB12306 Phytochemical Munjistin Morinda umbellata L., Rubia cordifolia L., Rubia cordifolia L. 284.22 c1ccc2c(c1)C(=O)c1c(C2=O)cc(c(c1O)C(=O)O)O
12307 HB12307 Phytochemical 1-Hydroxy-2-carboxy-3-methoxyanthraquinone Rubia cordifolia L. 298.25 c1ccc2c(c1)C(=O)c1c(C2=O)cc(c(c1O)C(=O)O)OC
12308 HB12308 Phytochemical rubiadin Hymenodictyon excelsum (Roxb.) Wall., Morinda officinalis, Morinda umbellata L. 254.24 c1ccc2c(c1)C(=O)c1c(C2=O)cc(c(c1O)C)O
12309 HB12309 Phytochemical Nordamnacanthal Hymenodictyon excelsum (Roxb.) Wall., Morinda lucida, Damnacanthus indicus Gaertn. f., Rubia cordifolia L., Morinda citrifolia, Rubia cordifolia 268.22 c1ccc2c(c1)C(=O)c1c(C2=O)cc(c(c1O)C=O)O
12310 HB12310 Phytochemical Lucidin Hymenodictyon excelsum (Roxb.) Wall., Hymenodictyon excelsum (Roxb.) Wall., Morinda umbellata L., Morinda umbellata L., Rubia tinctorum, Rubia tinctorum, Asperula odorata 270.24 c1ccc2c(c1)C(=O)c1c(C2=O)cc(c(c1O)CO)O
12311 HB12311 Phytochemical Lucidin-methyl ether Morinda parvifolia 284.26 c1ccc2c(c1)C(=O)c1c(C2=O)cc(c(c1O)COC)O
12312 HB12312 Phytochemical Anthragallol Hymenodictyon excelsum (Roxb.) Wall. 256.21 c1ccc2c(c1)C(=O)c1c(C2=O)cc(c(c1O)O)O
12313 HB12313 Phytochemical Anthragallol-2-methylether Morinda citrifolia 270.24 c1ccc2c(c1)C(=O)c1c(C2=O)cc(c(c1O)OC)O
12314 HB12314 Phytochemical Rubiadin-1-methyl ether Hymenodictyon excelsum (Roxb.) Wall., Morinda officinalis, Morinda umbellata L. 268.26 c1ccc2c(c1)C(=O)c1c(C2=O)cc(c(c1OC)C)O
12315 HB12315 Phytochemical Damnacanthol Hymenodictyon excelsum (Roxb.) Wall., Hymenodictyon excelsum (Roxb.) Wall., Damnacanthus indicus Gaertn. f., Damnacanthus indicus Gaertn. f., Damnacanthus indicus Gaertn. f., Damnacanthus indicus Gaertn. f. 282.25 c1ccc2c(c1)C(=O)c1c(C2=O)cc(c(c1OC)C=O)O
12316 HB12316 Phytochemical Anthragallol-1,3-dimethylether Morinda citrifolia 284.26 c1ccc2c(c1)C(=O)c1c(C2=O)cc(c(c1OC)O)OC
12317 HB12317 Phytochemical 1-acetoxy-3-methoxy-9,10-anthraquinone Rubia cordifolia 296.27 c1ccc2c(c1)C(=O)c1c(C2=O)cc(cc1OC(=O)C)OC
12318 HB12318 Phytochemical 2-Hydroxyanthraquinone Morinda umbellata L. 224.21 c1ccc2c(c1)C(=O)c1c(C2=O)ccc(c1)O
12319 HB12319 Phytochemical 1-Hydroxy-2-methyl-anthraquinone Morinda officinalis, Morinda umbellata L. 238.24 c1ccc2c(c1)C(=O)c1c(C2=O)ccc(c1O)C
12320 HB12320 Phytochemical Alizarin Morinda umbellata L., Morinda umbellata L., Rubia tinctorum, Rubia tinctorum, Rubia cordifolia L., Rubia cordifolia L., Morinda citrifolia, Asperula odorata, Morinda citrifolia, Rheum palmatum L., Rheum palmatum L. 240.21 c1ccc2c(c1)C(=O)c1c(C2=O)ccc(c1O)O
12321 HB12321 Phytochemical Alizarin 2-methylether Morinda umbellata L., Rubia tinctorum, Asperula odorata, Rubia cordifolia L. 254.24 c1ccc2c(c1)C(=O)c1c(C2=O)ccc(c1O)OC
12322 HB12322 Phytochemical Alizarin 1-methylether Morinda umbellata L., Damnacanthus indicus Gaertn. f. 254.24 c1ccc2c(c1)C(=O)c1c(C2=O)ccc(c1OC)O
12323 HB12323 Phytochemical anthraquinone Apocynum venetum, Cassia obtusifolia L., Polygonum cuspidatum 208.21 c1ccc2c(c1)C(=O)c1c(C2=O)cccc1
12324 HB12324 Phytochemical ?-Hydroxyanthraquinone Morinda officinalis, Cassia occidentalis L. 224.21 c1ccc2c(c1)C(=O)c1c(C2=O)cccc1O
12325 HB12325 Phytochemical Naphthoquinone III Catalpa ovata G. Don 244.29 c1ccc2c(c1)C(=O)C1C(C2=O)OC(CC1)(C)C
12326 HB12326 Phytochemical Gravacridonedio Ruta graveolens L. 341.36 c1ccc2c(c1)c(=O)c1c(n2C)c2c(cc1O)O[C@@H](C2)[C@](O)(C)CO
12327 HB12327 Phytochemical Acronycine Acronychia pedunculata (L.) Miq., Murraya paniculata (L.) Jack., Acronychia haplophylla, Acronychia haplophylla, Acronychia baueri, Acronychia baueri 321.37 c1ccc2c(c1)c(=O)c1c(n2C)c2c(cc1OC)OC(C=C2)(C)C
12328 HB12328 Phytochemical Isoplatydesmine Evodia lepta (Spr.) Merr., Orixa japonica Thunb. 259.30 c1ccc2c(c1)c(=O)c1c(n2C)O[C@H](C1)C(C)(C)O
12329 HB12329 Phytochemical Isodictamnine Dictamnus albus 199.21 c1ccc2c(c1)c(=O)c1c(n2C)occ1
12330 HB12330 Phytochemical kielcorin hypericum japonicum 436.41 c1ccc2c(c1)c(=O)c1c(o2)c2c(c(c1)OC)O[C@H]([C@@H](O2)CO)c1cc(c(cc1)O)OC
12331 HB12331 Phytochemical 2-nonyl-4(1H)-quinolone Evodia rutaecarpa 271.40 c1ccc2c(c1)c(=O)cc([nH]2)CCCCCCCCC
12332 HB12332 Phytochemical 2-undecyl-4(1H)-quinolone Evodia rutaecarpa 299.45 c1ccc2c(c1)c(=O)cc([nH]2)CCCCCCCCCCC
12333 HB12333 Phytochemical Graveoline Ruta graveolens L. 279.29 c1ccc2c(c1)c(=O)cc(n2C)c1ccc2c(c1)OCO2
12334 HB12334 Phytochemical 1-methyl-2-((4Z,7Z)-trideca-4,7-dienyl)quinolin-4(1H)-one Evodia rutaecarpa 337.50 c1ccc2c(c1)c(=O)cc(n2C)CCC/C=C\C/C=C\CCCCC
12335 HB12335 Phytochemical 1-Methyl-2-[(6z,9z)-6,9-pentadeca-dienyl]-4(1H)-quinolone Evodia rutaecarpa 365.55 c1ccc2c(c1)c(=O)cc(n2C)CCCCC/C=C\C/C=C\CCCCC
12336 HB12336 Phytochemical Schinifoline Zanthoxylum schinifolium 257.37 c1ccc2c(c1)c(=O)cc(n2C)CCCCCCC
12337 HB12337 Phytochemical Evocarpine Evodia rutaecarpa 339.51 c1ccc2c(c1)c(=O)cc(n2C)CCCCCCC/C=C\CCCC
12338 HB12338 Phytochemical 1-methyl-2-nonyl-4(1H)-quinolone Evodia rutaecarpa 285.42 c1ccc2c(c1)c(=O)cc(n2C)CCCCCCCCC
12339 HB12339 Phytochemical 2-(Decan-9-one)-N-methyl-4-quinolone Ruta montana 313.43 c1ccc2c(c1)c(=O)cc(n2C)CCCCCCCCC(=O)C
12340 HB12340 Phytochemical 1-Methyl-2-undecyl-4(1H)-quinolone Evodia rutaecarpa 313.48 c1ccc2c(c1)c(=O)cc(n2C)CCCCCCCCCCC
12341 HB12341 Phytochemical 1-methyl-2-tridecylquinolin-4(1H)-one Evodia rutaecarpa 341.53 c1ccc2c(c1)c(=O)cc(n2C)CCCCCCCCCCCCC
12342 HB12342 Phytochemical Flavone Phoenix dactylifera L. 222.24 c1ccc2c(c1)c(=O)cc(o2)c1ccccc1
12343 HB12343 Phytochemical (4S)-4-Hydroxy-?-tetralone Juglans mandshurica var. sieboldiana 162.19 c1ccc2c(c1)C(=O)CC[C@@H]2O
12344 HB12344 Phytochemical Juglanoside A Juglans mandshurica var. sieboldiana 324.33 c1ccc2c(c1)C(=O)CC[C@@H]2O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO
12345 HB12345 Phytochemical (4R)-4-Hydroxy-?-tetralone Juglans mandshurica var. sieboldiana 162.19 c1ccc2c(c1)C(=O)CC[C@H]2O
12346 HB12346 Phytochemical qingdainone Isatis indigotica, Isatis indigotica 363.37 c1ccc2c(c1)c(=O)n1c(n2)/c(=C/2\Nc3c(C2=O)cccc3)/c2c1cccc2
12347 HB12347 Phytochemical (-)-isaindigotone Isatis indigotica 350.37 c1ccc2c(c1)c(=O)n1c(n2)/C(=C/c2cc(c(c(c2)OC)O)OC)/CC1
12348 HB12348 Phytochemical tryptanthrin Isatis indigotica, Polygonum tinctorium, Isatis indigotica, Isatis indigotica 248.24 c1ccc2c(c1)c(=O)n1c(n2)C(=O)c2c1cccc2
12349 HB12349 Phytochemical Vasicolinone Adhatoda vasica Nees 305.37 c1ccc2c(c1)c(=O)n1c(n2)C(CC1)c1ccccc1N(C)C
12350 HB12350 Phytochemical Deoxyvasicinone Peganum harmala L, Peganum harmala L 186.21 c1ccc2c(c1)c(=O)n1c(n2)CCC1
12351 HB12351 Phytochemical Arborine Ruta graveolens L. 250.30 c1ccc2c(c1)c(=O)nc(n2C)Cc1ccccc1
12352 HB12352 Phytochemical phthalic acid anhydride Angelica sinensis, Angelica sinensis 148.12 c1ccc2c(c1)C(=O)OC2=O
12353 HB12353 Phytochemical Cinchonamine Cinchona ledgeriana Moens. 296.41 c1ccc2c(c1)c(c([nH]2)C1N2CC(C(C1)CC2)C=C)CCO
12354 HB12354 Phytochemical 3-Dimethylallyl-4-methoxy-2-quinolone Evodia rutaecarpa 285.38 c1ccc2c(c1)C(C(C(=O)N2)(CCC=C)CCC=C)OC
12355 HB12355 Phytochemical Edulinine Ruta graveolens L. 291.34 c1ccc2c(c1)c(c(c(=O)n2C)CC(O)C(C)(O)C)OC
12356 HB12356 Phytochemical Ferulenol Daucus carota L. 366.49 c1ccc2c(c1)c(c(c(=O)o2)C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)O
12357 HB12357 Phytochemical mollugin Rubia cordifolia L., Rubia cordifolia 284.31 c1ccc2c(c1)c(c(c1c2OC(C=C1)(C)C)C(=O)OC)O
12358 HB12358 Phytochemical epoxymollugin Rubia cordifolia 300.31 c1ccc2c(c1)c(c(c1c2OC(C2C1O2)(C)C)C(=O)OC)O
12359 HB12359 Phytochemical furomollugin Rubia cordifolia 242.23 c1ccc2c(c1)c(c(c1c2occ1)C(=O)OC)O
12360 HB12360 Phytochemical hypaphorine Phytolacca acinosa, Abrus precatorius L., Desmodium gangeticum (L.) DC. 244.30 c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)[N+209](C)(C)C
12361 HB12361 Phytochemical chaetoglobosins,a Ginkgo Biloba 528.64 c1ccc2c(c1)c(c[nH]2)C[C@@H]1NC(=O)[C@]23[C@H]1[C@@H]([C@@]1([C@H]([C@@H]2/C=C/C[C@@H](/C=C(/[C@H](C(=O)/C=C/C3=O)O)\C)C)O1)C)C
12362 HB12362 Phytochemical chaetoglobosins,e Imperata cylindrica 586.76 c1ccc2c(c1)c(c[nH]2)C[C@@H]1NC(=O)[C@]23[C@H]1[C@@H]([C@@]1([C@H]([C@@H]2/C=C/C[C@H](CC)/C=C(/C(=O)[C@H](CCC3=O)O)\CC)O1)CC)CC
12363 HB12363 Phytochemical chaetoglobosin,f Imperata cylindrica 593.76 c1ccc2c(c1)c(c[nH]2)C[C@@H]1NC(=O)[C@]23[C@H]1[C@@H]([C@@]1([C@H]([C@@H]2/C=C/C[C@H](CC)/C=C(/C(=O)C(=O)c2ccc3[nH]2)\CC)O1)CC)CC
12364 HB12364 Phytochemical chaetoglobosins,c Ginkgo Biloba, Imperata cylindrica 584.75 c1ccc2c(c1)c(c[nH]2)C[C@@H]1NC(=O)[C@]23[C@H]1[C@@H]([C@@]1([C@H]([C@@H]2/C=C/C[C@H](CC)/C=C(/C(=O)C(=O)CCC3=O)\CC)O1)CC)CC
12365 HB12365 Phytochemical cytochalasan-based,alkaloid Imperata cylindrica 584.75 c1ccc2c(c1)c(c[nH]2)C[C@@H]1NC(=O)[C@]23[C@H]1[C@@H]([C@@]1([C@H]([C@@H]2C=CC[C@@H]([C@@H]2[C@H](C(=O)C(=C2CC)O)CC3=O)CC)O1)CC)CC
12366 HB12366 Phytochemical penochalasin,a Imperata cylindrica 586.76 c1ccc2c(c1)c(c[nH]2)C[C@@H]1NC(=O)[C@]23[C@H]1C(=C([C@H]([C@@H]2/C=C/C[C@H](CC)/C=C(/C(=O)[C@H](CCC3=O)O)\CC)O)CC)CC
12367 HB12367 Phytochemical Methyl ester of N,N-dimethyl-tryptophan methocation Abrus precatorius L. 311.33 c1ccc2c(c1)c(c[nH]2)CC([N+662](C)(C)C)C(=O)OC
12368 HB12368 Phytochemical N,N-Dimethyltryptamine N-oxide Mucuna pruriens, Desmodium gangeticum (L.) DC., Desmodium pulchellum (L.) Benth. 204.27 c1ccc2c(c1)c(c[nH]2)CC[N](C)(O)C
12369 HB12369 Phytochemical N,N-Dimethyltryptamine-N-oxide Mucuna pruriens, Desmodium gangeticum (L.) DC., Desmodium pulchellum (L.) Benth. 229.26 c1ccc2c(c1)c(c[nH]2)CC[N+937](C)(C)[OH+191]
12370 HB12370 Phytochemical Tryptamine Solanum tuberosum, Lycopersicon esculentum Mill., Hordeum vulgare, Nicotiana tabacum L., Cucumis sativus L., Zea mays 160.22 c1ccc2c(c1)c(c[nH]2)CCN
12371 HB12371 Phytochemical N,N-dimethyltryptamine Arundo donax L., Mucuna pruriens, Mucuna pruriens, Desmodium gangeticum (L.) DC., Desmodium gangeticum (L.) DC., Desmodium pulchellum (L.) Benth., Desmodium pulchellum (L.) Benth. 188.27 c1ccc2c(c1)c(c[nH]2)CCN(C)C
12372 HB12372 Phytochemical Evodiamide Evodia rutaecarpa 307.39 c1ccc2c(c1)c(c[nH]2)CCN(C)C(=O)c1ccccc1NC
12373 HB12373 Phytochemical Goshuyuamide-II Evodia rutaecarpa 319.36 c1ccc2c(c1)c(c[nH]2)CCn1c(=O)n(c2c(c1=O)cccc2)C
12374 HB12374 Phytochemical indole glycoside Lycium barbarum 471.46 c1ccc2c(c1)c(c[nH]2)CCOC1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O1)COC1[C@H]([C@@H]([C@H](C(O)O1)O)O)O
12375 HB12375 Phytochemical Isatan B Isatis indigotica 309.27 c1ccc2c(c1)c(c[nH]2)OC(=O)C1[C@H]([C@H]([C@@](O1)(O)CO)O)O
12376 HB12376 Phytochemical indican Polygonum tinctorium, Isatis indigotica, Isatis indigotica, Isatis indigotica 295.29 c1ccc2c(c1)c(c[nH]2)OC1C(C(C(C(O1)CO)O)O)O
12377 HB12377 Phytochemical Graveolinine Ruta graveolens L. 295.33 c1ccc2c(c1)C(C=C(N2C)c1ccc2c(c1)OCO2)OC
12378 HB12378 Phytochemical Anthranol Aloe. vera L. 194.23 c1ccc2c(c1)c(c1c(c2)cccc1)O
12379 HB12379 Phytochemical dictamnine Zanthoxylum planispinum Sieb. et Zucc., Zanthoxylum planispinum Sieb. et Zucc., Boenninghausenia albiflora (Hook.) Meissn., Zanthoxylum Allanthoides Sieb. et Zucc., Zanthoxylum Allanthoides Sieb. et Zucc., Dictamnus dasycarpus 199.21 c1ccc2c(c1)c(c1c(n2)occ1)OC
12380 HB12380 Phytochemical N-Methylplatydesmin Ruta graveolens L. 299.32 c1ccc2c(c1)c(c1c(OC(C1)C(C)(O)C)[n+937]2C)OC
12381 HB12381 Phytochemical 4-Ethoxycarbonyl-2-quinolone Brucea javanica, Brucea javanica 217.22 c1ccc2c(c1)c(cc(=O)[nH]2)C(=O)OCC
12382 HB12382 Phytochemical 4-Hydroxycoumarin Morus alba 162.14 c1ccc2c(c1)c(cc(=O)o2)O
12383 HB12383 Phytochemical 1-Methyl naphthalene Typha angustifolia L. 142.20 c1ccc2c(c1)c(ccc2)C
12384 HB12384 Phytochemical Cinchonine Olea europaea L, Cinchona ledgeriana Moens. 294.39 c1ccc2c(c1)c(ccn2)[C@@H](C1N2CC([C@@H](C1)CC2)C=C)O
12385 HB12385 Phytochemical Cinchotine Cinchona ledgeriana Moens. 296.41 c1ccc2c(c1)c(ccn2)[C@@H](C1N2CC([C@@H](C1)CC2)CC)O
12386 HB12386 Phytochemical Cinchonidine Cinchona ledgeriana Moens. 294.39 c1ccc2c(c1)c(ccn2)C([C@H]1N2CC([C@@H](C1)CC2)C=C)O
12387 HB12387 Phytochemical Cinchamidine Cinchona ledgeriana Moens. 296.41 c1ccc2c(c1)c(ccn2)C([C@H]1N2CC([C@@H](C1)CC2)CC)O
12388 HB12388 Phytochemical Cinchonicine Cinchona ledgeriana Moens. 294.39 c1ccc2c(c1)c(ccn2)C(=O)CCC1CCNC(C1)C=C
12389 HB12389 Phytochemical Neoglucobrassicin lsatis indigotica, Sisymbrium officinale, Sisymbrium officinale, Isatis indigotica, Brassica oleracea var. gongylodes, Brassica napus, Brassica oleracea var. gongylodes, Brassica oleracea var. botrytis subvar. cymosa, Brassica oleracea var. botrytis subva 536.42 c1ccc2c(c1)c(cn2OC)C/C(=N/OS(=O)(=O)[OH+191])/SC1[C@H]([C@H]([C@@H]([C@@H](O1)CO)O)O)O
12390 HB12390 Phytochemical Methoxybrassinin Brassica campestris L. 266.38 c1ccc2c(c1)c(cn2OC)CNC(=S)SC
12391 HB12391 Phytochemical Catalpalactone Catalpa ovata G. Don 258.27 c1ccc2c(c1)C(OC2=O)C1=CCC(OC1=O)(C)C
12392 HB12392 Phytochemical 10-angeloylbutylphthalide Angelica sinensis 288.34 c1ccc2c(c1)C(OC2=O)CCC(C)OC(=O)/C(=C\C)/C
12393 HB12393 Phytochemical 3-Butyl-phthalide Angelica acutiloba, Ligusticum chuanxiong 190.24 c1ccc2c(c1)C(OC2=O)CCCC
12394 HB12394 Phytochemical Gelsemine Celsemium elegans Benth 322.40 c1ccc2c(c1)C1(C(=O)N2)[C@H]2CC3[C@]4([C@H]1C(C3CO2)N(C4)C)C=C
12395 HB12395 Phytochemical Mitraphylline Catharanthus roseus (L.) G. Don. 370.44 c1ccc2c(c1)C1(C(=O)N2)C2CC3[C@H](CN2CC1)C(OCC3C(=O)OC)C
12396 HB12396 Phytochemical Isomitraphyllic acid Uncaria sinensis 354.40 c1ccc2c(c1)C1(C(=O)N2)C2N(CC1)CC1C(C2)C(=COC1C)C(=O)O
12397 HB12397 Phytochemical Gelsemine N-oxide Celsemium elegans Benth 338.40 c1ccc2c(c1)C1(C(=O)N2)C2OCC3C4C1C(CN4(=O)C)(C=C)C3C2
12398 HB12398 Phytochemical Isocorynoxeine Uncaria sinensis 382.45 c1ccc2c(c1)C1(C(=O)N2)CCN2C1C[C@@H]([C@H](C2)C=C)/C(=C\OC)/C(=O)OC
12399 HB12399 Phytochemical Gelsedine Celsemium elegans Benth 327.40 c1ccc2c(c1)C1(C(=O)N2OC)C2[CH]C3C(C(C1)NC3CC)CO2
12400 HB12400 Phytochemical Humantenidine Celsemium elegans Benth 342.39 c1ccc2c(c1)C1(C(=O)N2OC)C2C(C3C(C(N=C3CC)C1)CO2)O

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