Phytochemical database

No Ligand ID Drug Group Generic Name Name of Plant MW Smile Edit
13401 HB13401 Phytochemical trans-2-Hexenoic acid Arctium lappa L. 114.14 CCC/C=C/C(=O)O
13402 HB13402 Phytochemical (E)-2-Hexenal Prunus armeniaca L. var. ansu Maxim. 98.14 CCC/C=C/C=O
13403 HB13403 Phytochemical 3-Heptenal Camellia sinensis O. Ktze. 112.17 CCC/C=C/CC=O
13404 HB13404 Phytochemical Herculin Zanthoxylum clava-hercules, Phellodendron chinense 251.41 CCC/C=C/CCCC/C=C/C(=O)NCC(C)C
13405 HB13405 Phytochemical ?-Heptenol Camellia sinensis O. Ktze. 114.19 CCC/C=C/CCO
13406 HB13406 Phytochemical 9,10-Dihydroxystearic acid Ricinus communis L. 176.21 CCC[C@H]([C@H](CCC(=O)O)O)O
13407 HB13407 Phytochemical Propionaldehyde Zingiber officinale 58.08 CCC=O
13408 HB13408 Phytochemical Propanethial S-oxide Allium cepa L. 90.14 CCC=S=O
13409 HB13409 Phytochemical apigenin,7-o-rutinoside Lobelia chinensis 592.55 CCC1[C@H]([C@@H]([C@@H]([C@H](O1)OCC1[C@H]([C@@H]([C@H]([C@@H](O1)Oc1cc(c2c(c1)oc(cc2=O)c1ccc(cc1)O)O)O)O)O)O)O)O
13410 HB13410 Phytochemical 9,10,12,13,15,16-trimethylene octodecanoate Juglans regia 334.54 CCC1C(C1)CC1C(C1)CC1C(C1)CCCCCCCC(=O)OC
13411 HB13411 Phytochemical pheophytin,a Lonicera hypoglauca 871.20 CCc1c2/C=C\3/C(=C4C(=O)C(/C(=C/5\C(C(C(=N5)/C=c\5/c(c(/c(=C/c(c1C)[nH]2)/[nH]5)C=C)C)C)CCC(=O)OC/C=C(\C)/CCCC(C)CCCC(C)CCCC(C)C)/C4=N3)C(=O)OC)C
13412 HB13412 Phytochemical Lachnophyllol Aster tataricus 148.20 CCCC#CC#C/C=C/CO
13413 HB13413 Phytochemical Lachnophyllol acetate Aster tataricus 190.24 CCCC#CC#C/C=C/COC(=O)C
13414 HB13414 Phytochemical 7-Methyl-4-triacontanone Typha angustifolia L. 729.34 CCCC(=O)CCC(CC(=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=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C)C)C.[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H]
13415 HB13415 Phytochemical 4-octanone Ligusticum chuanxiong 128.21 CCCC(=O)CCCC
13416 HB13416 Phytochemical 4-tridecanone Houttuynia cordata 198.35 CCCC(=O)CCCCCCCCC
13417 HB13417 Phytochemical Methyl octadecanoate Thalictrum acutifolium (Hand.-Mazz.) Boivin, Notopterygium incisum Ting ex H.T. Chang, Aralia elata (Miq.) Seem., Valeriana jatamansii jones, Aralia elata (Miq.) Seem., Ephedra equisetina Bge. 102.13 CCCC(=O)OC
13418 HB13418 Phytochemical Ethyl butyrate NA 116.16 CCCC(=O)OCC
13419 HB13419 Phytochemical Muricatetrocin B Annona muricata L., Annona muricata L. 414.53 CCCC(C(CCC(C1OC(CCCC(CC2=CC(OC2=O)C)O)CC1)O)O)O
13420 HB13420 Phytochemical 4,6-Dimethyl dodecane Cistanche deserticola 198.39 CCCC(CC(CCCCCC)C)C
13421 HB13421 Phytochemical 4,8-dimethyl-tridecane Artemisia capillaries 212.42 CCCC(CCCC(CCCCC)C)C
13422 HB13422 Phytochemical 13-Hydroxy-9,11-hexadecadienoic acid Hippophae rhamnoides L. 268.39 CCCC(O)/C=C\C=C/CCCCCCCC(=O)O
13423 HB13423 Phytochemical ?-Eleostearic acid Aleurites cordata 278.43 CCCC/C=C/C=C/C=C\CCCCCCCC(=O)O
13424 HB13424 Phytochemical Trichosanic acid Trichosanthes kirilowii Maxim., Punica granatum, Trichosanthes cucumeroides (Ser.) Maxim. 278.43 CCCC/C=C/C=C\C=C/CCCCCCCC(=O)O
13425 HB13425 Phytochemical ?-Heptenal Camellia sinensis O. Ktze. 112.17 CCCC/C=C/C=O
13426 HB13426 Phytochemical Myristoleic acid Cinnamomum camphora (L.) Presl 142.20 CCCC/C=C/CC(=O)O
13427 HB13427 Phytochemical Ardisinol I Ardisia japonica (Hornst.) BI. 220.31 CCCC/C=C/Cc1cc(c(c(c1)O)C)O
13428 HB13428 Phytochemical Ardisinol II Ardisia japonica (Hornst.) BI. 206.28 CCCC/C=C/Cc1cc(cc(c1)O)O
13429 HB13429 Phytochemical (e)-5-octadecene Houttuynia cordata 252.48 CCCC/C=C/CCCCCCCCCCCC
13430 HB13430 Phytochemical ?-Heptenol Camellia sinensis O. Ktze. 114.19 CCCC/C=C/CO
13431 HB13431 Phytochemical 2-Hexanol Mentha haplocalyx Briq, Carthamus tinctorius 102.18 CCCC[C@@H](C)O
13432 HB13432 Phytochemical Cumulene Conyza canadensis 176.21 CCCC=C=C/C=C/1\OC(=O)C=C1
13433 HB13433 Phytochemical n-Butylaldehyde Zingiber officinale, Artemisia scoparia Wldst. et Kitaibel 72.11 CCCC=O
13434 HB13434 Phytochemical N,N-Dimethylconiine Aloe sabaea 181.28 CCCC1[N+937](CCCC1)(C)C
13435 HB13435 Phytochemical Andrographan Andrographis paniculata 72.15 CCCCC
13436 HB13436 Phytochemical Pentanic acid Morus alba, Valeriana officinalis L., Apium graveolens L., Rhododendron mucronulatum Turcz., Porphyra tenera Kjellm., Nicotiana tabacum L., Ulva pertusa Kjellm., Polygonum hydropiper L. 102.13 CCCCC(=O)O
13437 HB13437 Phytochemical Methyl-2,4,6-trimethyl-decanoate Angelica pubescens 228.37 CCCCC(CC(CC(C(=O)OC)C)C)C
13438 HB13438 Phytochemical 5-(2-methylpropyl)-nonane Citrus reticulata 184.36 CCCCC(CCCC)CC(C)C
13439 HB13439 Phytochemical 3-Ene-nonanone-2 Panax notoginseng 140.22 CCCCC/C=C/C(=O)C
13440 HB13440 Phytochemical N-Isobutyldeca-trans-2-trans-4-dienamide Piper kadsura, Piper longum L. 223.35 CCCCC/C=C/C=C/C(=O)NCC(C)C
13441 HB13441 Phytochemical 9-hydroxy-(10e,12e)-octadecadienoic,acid Coix lachryma-jobi 296.45 CCCCC/C=C/C=C/C(CCCCCCCC(=O)O)O
13442 HB13442 Phytochemical pellitorin Piper longum 251.41 CCCCC/C=C/C=C/CCC(=O)NCC(C)C
13443 HB13443 Phytochemical Decen-4-oic acid Lindera obtusiloba Bl. 170.25 CCCCC/C=C/CCC(=O)O
13444 HB13444 Phytochemical Isomatsutakeol Armillaria matsutake lto et lmAl, Lentinus edodes (Berk.) Sing. 128.21 CCCCC/C=C/CO
13445 HB13445 Phytochemical cis-4-Decenoic acid Lindera obtusiloba Bl., Litsea pungens Hemsl. 170.25 CCCCC/C=C\CCC(=O)O
13446 HB13446 Phytochemical Pentanal Allium sativum 86.13 CCCCC=O
13447 HB13447 Phytochemical 13-hydroxy-(9e,11e)-octadecadienoic,acid Coix lachryma-jobi 296.45 CCCCCC(/C=C/C=C/CCCCCCCC(=O)O)O
13448 HB13448 Phytochemical Methyl-n-pentyl keton Eugenia caryopyhllata, Syzygium aromaticum (L.) Merr. et Perry 114.19 CCCCCC(=O)C
13449 HB13449 Phytochemical 3-Octanone Agastache rugosa (Fisch. et Mey.) O. Ktze., Lentinus edodes (Berk.) Sing., Schizonepeta tenuifolia 128.21 CCCCCC(=O)CC
13450 HB13450 Phytochemical Methyl 4-oxononanoate Camellia sinensis O. Ktze. 186.25 CCCCCC(=O)CCC(=O)OC
13451 HB13451 Phytochemical Caproic acid Panax quinquefolium L., Artemisia capillaries, Hippophae rhamnoides L., Cocos nucifera L. 116.16 CCCCCC(=O)O
13452 HB13452 Phytochemical 6-Methyl tritriacontane Elsholtzia ciliata (Yhunb.) Hyland 484.97 CCCCCC(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=C)C)C.[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H]
13453 HB13453 Phytochemical Nonacosanediol-6,8 Carthamus tinctorius 174.28 CCCCCC(CC(CC)O)O
13454 HB13454 Phytochemical 6,13-nonacosanediol Trogopterus xanthipes 440.79 CCCCCC(CCCCCCC(CCCCCCCCCCCCCCCC)O)O
13455 HB13455 Phytochemical (E)-2-Nonenal Prunus armeniaca L. 140.22 CCCCCC/C=C/C=O
13456 HB13456 Phytochemical Palmitoleic acid Vitex trifolia, Vitex trifolia, Trichosanthes rosthornii Harms, Trichosanthes rosthornii Harms, Alpinia oxyphylla, Prunus armeniaca L., Prunus armeniaca L., Elaeis guineensis, Trichosanthes kirilowii Maxim., Trichosanthes kirilowii Maxim., Rehmannia gluti 254.41 CCCCCC/C=C/CCCCCCCC(=O)O
13457 HB13457 Phytochemical Beauverilide A Bombyx mori L. 543.74 CCCCCC[C@H]([C@@H]1OC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)C1)C(C)C)Cc1ccccc1)[C@@H](CC)C)C
13458 HB13458 Phytochemical 9,10,12,13-dimethylene octadecanoate Juglans regia 322.53 CCCCCC1C(C1)CC1C(C1)CCCCCCCC(=O)OC
13459 HB13459 Phytochemical Heptane Zingiber officinale 100.20 CCCCCCC
13460 HB13460 Phytochemical Enanthic acid Panax quinquefolium L., Panax notoginseng 130.19 CCCCCCC(=O)O
13461 HB13461 Phytochemical Tianshic acid Aesculus wilsonii Rehd. 330.46 CCCCCCC(C(/C=C/C(CCCCCCC(=O)O)O)O)O
13462 HB13462 Phytochemical 7,8,10-nonacosanetriol Typha angustifolia 456.79 CCCCCCC(C(CC(CCCCCCCCCCCCCCCCCCC)O)O)O
13463 HB13463 Phytochemical 7,9,10-nonacosanetriol Typha angustifolia 456.79 CCCCCCC(CC(C(CCCCCCCCCCCCCCCCCCC)O)O)O
13464 HB13464 Phytochemical Nonyl ethyl ether Cydonia oblonga Mill. 172.31 CCCCCCC(CC)OCC
13465 HB13465 Phytochemical 3-Acetoxy-1-nonene Petasites japonicus (Sieb. et Zucc.) F. Schmidt 184.28 CCCCCCC(OC(=O)C)C=C
13466 HB13466 Phytochemical 9-hydroxy-(10e)-octadecenoic,acid Coix lachryma-jobi 298.46 CCCCCCC/C=C/C(CCCCCCCC(=O)O)O
13467 HB13467 Phytochemical Linderic acid Aucklandia lappa 198.30 CCCCCCC/C=C/CCC(=O)O
13468 HB13468 Phytochemical Isooleic acid Cydonia oblonga Mill., Foeniculum vulgare Mill., Foeniculum vulgare Mill. 282.46 CCCCCCC/C=C/CCCCCCCCC(=O)O
13469 HB13469 Phytochemical Panaxynol Saposhnikovia divaricate, Panax ginseng C. A. Mey., Panax notoginseng 244.37 CCCCCCC/C=C\CC#CC#C[C@H](C=C)O
13470 HB13470 Phytochemical Acetyl panaxydol Panax quinquefolium L. 302.41 CCCCCCC[C@@H]1O[C@@H]1CC#CC#C[C@H](C=C)OC(=O)C
13471 HB13471 Phytochemical Chloropanaxydiol Panax ginseng C. A. Mey. 312.83 CCCCCCC[C@H]1O[C@H]1CC#CC#C[C@H](O)[C@@H](CCl)O
13472 HB13472 Phytochemical n-Octane Angelica pubescens, Zingiber officinale 114.23 CCCCCCCC
13473 HB13473 Phytochemical 11-hydroxy-(9z)-octadecenoic,acid Coix lachryma-jobi 298.46 CCCCCCCC(/C=C\CCCCCCCC(=O)O)O
13474 HB13474 Phytochemical 1-Methyl-2-dodecyl-4(1H)-quinolone Angelica sinensis 198.35 CCCCCCCC(=O)CCC(C)C
13475 HB13475 Phytochemical 11-Oxotriacontanoic acid Papaver somniferum L. 242.35 CCCCCCCC(=O)CCCCCC(=O)O
13476 HB13476 Phytochemical Decoyl vanillylamide Capsicum frutescens L. 279.38 CCCCCCCC(=O)NCc1ccc(c(c1)OC)O
13477 HB13477 Phytochemical Methyl caprylate Codonopsis pilosula 158.24 CCCCCCCC(=O)OC
13478 HB13478 Phytochemical 8,15-nonacosanediol Trogopterus xanthipes 440.79 CCCCCCCC(CCCCCCC(CCCCCCCCCCCCCC)O)O
13479 HB13479 Phytochemical 2-Nonyl acetate Ruta graveolens L. 186.29 CCCCCCCC(OC(=O)C)C
13480 HB13480 Phytochemical 8-hydroxy-(9e)-octadecenoic,acid Coix lachryma-jobi 298.46 CCCCCCCC/C=C/C(CCCCCCC(=O)O)O
13481 HB13481 Phytochemical oleic,acid Bupleurum chinense, Myristica fragrans, Brucea javanica, Lygodium japonicum, Ligusticum chuanxiong 282.46 CCCCCCCC/C=C\CCCCCCCC(=O)O
13482 HB13482 Phytochemical nonane Angelica pubescens, Houttuynia cordata, Zingiber officinale 128.26 CCCCCCCCC
13483 HB13483 Phytochemical 10-hydroxy-(8e)-octadecenoic,acid Coix lachryma-jobi 298.46 CCCCCCCCC(/C=C/CCCCCCC(=O)O)O
13484 HB13484 Phytochemical 1-Decene Tussilago farfara 140.27 CCCCCCCCC=C
13485 HB13485 Phytochemical Nonaldehyde Zingiber officinale 142.24 CCCCCCCCC=O
13486 HB13486 Phytochemical 9,10-methylene octadecanoate Juglans regia, Litchi chinensis 310.52 CCCCCCCCC1C(CCCCCCCC(=O)OC)C1
13487 HB13487 Phytochemical Decanoylacetaldehyde Houttuynia cordata 198.30 CCCCCCCCCC(=O)CC=O
13488 HB13488 Phytochemical 10-nonadecanone Houttuynia cordata 282.50 CCCCCCCCCC(=O)CCCCCCCCC
13489 HB13489 Phytochemical Undecan-2-ol Ruta graveolens L. 172.31 CCCCCCCCCC(C)O
13490 HB13490 Phytochemical Decanal Zingiber officinale, Houttuynia cordata, Houttuynia cordata, Citrus reticulata, Citrus reticulate, Rabdosia rubescens (Hemsl.) Hara 156.27 CCCCCCCCCC=O
13491 HB13491 Phytochemical Simplexin Stellera chamaejasme L 532.67 CCCCCCCCCC12O[C@]3(C[C@H]([C@]4([C@H]([C@H]3O1)[C@H]1[C@@]([C@H]([C@]3([C@H]4C=C(C3=O)C)O)O)(O1)CO)O2)C)C(=C)C
13492 HB13492 Phytochemical 8,9-methylene octadecanoate Juglans regia 310.52 CCCCCCCCCC1CC1CCCCCCC(=O)OC
13493 HB13493 Phytochemical Nonylphenol Schisandra chinensis (Turcz.) Baill. 220.35 CCCCCCCCCc1ccc(cc1)O
13494 HB13494 Phytochemical undecane Angelica sinensis 156.31 CCCCCCCCCCC
13495 HB13495 Phytochemical Undecanoic acid Poria cocos 186.29 CCCCCCCCCCC(=O)O
13496 HB13496 Phytochemical dodecane Panax quinquefolium L., Stellera chamaejasme L, Panax ginseng C. A. Mey., Ligusticum chuanxiong 170.34 CCCCCCCCCCCC
13497 HB13497 Phytochemical Lauric acid Carthamus tinctorius, Trichosanthes rosthornii Harms, Croton tiglium, Elaeis guineensis, Rehmannia glutinosa (Gaertn.) Libosch ex Mey., Poria cocos, Trichosanthes kirilowii Maxim., Hippophae rhamnoides L., Aloe vera L. var. chinensis (Haw.) Berger, Cocos 200.32 CCCCCCCCCCCC(=O)O
13498 HB13498 Phytochemical Tridecene Panax notoginseng 182.35 CCCCCCCCCCCC=C
13499 HB13499 Phytochemical Lauric aldehyde Houttuynia cordata 184.32 CCCCCCCCCCCC=O
13500 HB13500 Phytochemical 6,7-methylene octadecanoate Juglans regia 310.52 CCCCCCCCCCCC1CC1CCCCC(=O)OC

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