Phytochemical database

No Ligand ID Drug Group Generic Name Name of Plant MW Smile Edit
14401 HB14401 Phytochemical (2S,7S)-(2)-Octane-1,2,7,8-tetrol Amomum xanthioides 178.23 OCC(CCCCC(CO)O)O
14402 HB14402 Phytochemical Glycerol Stephania cepharantha Hayata ex Yamamoto, Aleurites moluccana (L.) Willd., Punica granatum, Punica granatum, Stephania cepharantha Hayata ex Yamamoto, NA, Anethum graveolens L. 92.09 OCC(CO)O
14403 HB14403 Phytochemical ?-Monoolein Mangifera indica L. 356.54 OCC(CO)OC(=O)CCCCCCC/C=C\CCCCCCCC
14404 HB14404 Phytochemical D-Mannoheptulose Papaver somniferum L. 210.18 OCC(O)C(C(O)C(C(=O)CO)O)O
14405 HB14405 Phytochemical Adonitol Capsella bursa-pastoris, Bupleurum chinense 152.15 OCC(O)C(O)C(O)CO
14406 HB14406 Phytochemical Glyceryl linolenate I Akebia quinata (Thunb.) Decne., Hyoscyamus niger L. 352.51 OCC(O)COC(=O)CCCCCCC/C=C\C/C=C/C/C=C/CC
14407 HB14407 Phytochemical (4E,6E,12E)-3-Isovaleryloxy-tetradeca-4,6,12-triene-8,10-diyne-1,14-diol Atractylodes chinensis Koidz. 316.39 OCC[C@@H](OC(=O)CC(C)C)/C=C/C=C/C#CC#C/C=C/CO
14408 HB14408 Phytochemical lonijaposides,c Lonicera japonica 521.48 OCC[n+209]1cc(cc(c1)C(=O)O)/C=C/[C@H]1[C@H]([C@@H](OC=C1C(=O)O)OC1OC(C(C(C1O)O)O)CO)C=C
14409 HB14409 Phytochemical lonijaposides,b Lonicera japonica 535.51 OCC[n+209]1cc(cc(c1)C(=O)O)/C=C/[C@H]1[C@H]([C@@H](OC=C1C(=O)OC)OC1OC(C(C(C1O)O)O)CO)C=C
14410 HB14410 Phytochemical Apocynol B Apocynum venetum 240.30 OCC1=CC(=O)CC([C@]1(/C=C/[C@@H](C)O)O)(C)C
14411 HB14411 Phytochemical alpha-iso-cubebenol Schisandra chinensis, Asarum sieboldii 220.35 OCC1=CC2C3(C1)C2C(CCC3C)C(C)C
14412 HB14412 Phytochemical 3b,19,20(S)-trihydroxydammar-24-ene-3-O-[b-D-glucopyranosyl(1-2)-b-D-glucopyranosyl]-20-O-b-D-glucopyranoside Gynostemma pentaphyllum 947.15 OCC1C(C(C(C(O1)O[C@](CCC=C(C)C)(C)[C@@H]1C2[C@@](CC1)([C@]1(C(CC2)[C@@]2(C(CC1)C([C@H](CC2)OC1OC(C(C(C1OC1C(C(C(C(O1)CO)O)O)O)O)O)CO)(C)C)CO)C)C)O)O)O
14413 HB14413 Phytochemical 2alpha-hydroxyanisatin Illicium verum 991.16 OCC1C(C(C(C(O1)O[C@](CCC=C(C)C)(C)[C@@H]1C2C(CC1)[C@]1(C(C[C@H]2O)[C@@]2(C(CC1)C([C@H]([C@@H](C2)O)OC1OC(C(C(C1O)O)O)CO)(C)C)C)C)OC1C(C(C(C(O1)COC(=O)C)O)O)O)O)O
14414 HB14414 Phytochemical Mamanine Sophora flavescens Alt. 262.35 OCC1C2CCCCN2CC(C1)c1[nH]c(=O)ccc1
14415 HB14415 Phytochemical (E)-4-[5-(hydroxymethyl)furan-2-yl]but-3-en-2-one Salvia miltiorrhiza 166.17 OCc1ccc(o1)/C=C/C(=O)C
14416 HB14416 Phytochemical Kuraramine Sophora flavescens Alt. 222.28 OCC1CN(CC(C1)c1[nH]c(=O)ccc1)C
14417 HB14417 Phytochemical kaempferol-3-O-(2'-O-galloyl)-beta-D-glucoside Euphorbia pekinensis Rupr 772.66 OCC1O[C@@H](OC2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2c(oc3cc(O)cc(O)c3c2=O)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
14418 HB14418 Phytochemical raffinose Plantago asiatica L, Alisma orientalis, Rehmannia glutinosa (Gaertn.) Libosch ex Mey., Panax ginseng C. A. Mey. 504.44 OCC1OC(OCC2OC(O[C@@]3(CO)[C@@H](O)[C@H](O)[C@@H](CO)O3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O
14419 HB14419 Phytochemical L-Homoserine Salvia trijuga Diels, Eucalyptus globulus Labill., Polygonatum cyrtonema, Canavalia gladiata, Astragalus sinicus L. 119.12 OCCC(C(=O)O)N
14420 HB14420 Phytochemical L-?-Amino-?-hydroxyvaleric acid Canavalia gladiata 133.15 OCCC[C@@H](N)C(=O)O
14421 HB14421 Phytochemical 16-O-Acetyl isoiridogermanal Belamcanda chinensis (L.) DC. 516.75 OCCC[C@@H]1/C(=C(/C=O)\C)/CC[C@@]([C@@]1(C)CC/C=C(\C)/[C@@H](/C=C/[C@@H](CCC=C(C)C)C)OC(=O)C)(O)C
14422 HB14422 Phytochemical Icariol A1 Epimedium sagittatum 406.43 OCCCc1ccc(c(c1)OC)O[C@@H](CO)C(=O)c1cc(c(c(c1)OC)O)OC
14423 HB14423 Phytochemical n-Triacontanol Trifolium repens L., Eucommia ulmoides, Conyza blinii Levi., Cistanche deserticola, Brassica oleracea 438.81 OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
14424 HB14424 Phytochemical Glycol Citrullus vulgaris Schrad. 62.07 OCCO
14425 HB14425 Phytochemical Creatine phosphoric acid Cyprinus carpio L., Rana nigromaculata Hallowell 211.11 OP(=O)(O)NC(=N)N(CC(=O)O)C
14426 HB14426 Phytochemical p,p-Di(1-aziridinyl)-N-(4-methylphenyl)phosphinic amide Myristica fragrans 237.24 P(=O)(Nc1ccc(cc1)C)(N1CC1)N1CC1
14427 HB14427 Phytochemical Glucobrassicin lsatis indigotica, Isatis indigotica, Brassica napus, Raphanus sativus, Raphanus sativus 526.45 S(/C(=N\OS(=O)(=O)[OH+191])/Cc1c[nH]c2c1cccc2)C1O[C@@H]([C@H]([C@H]([C@H]1O)O)O)CO
14428 HB14428 Phytochemical Glucobrassicin-1-Sulfonate lsatis indigotica, Isatis indigotica 606.51 S(/C(=N\OS(=O)(=O)[OH+191])/Cc1cn(c2c1cccc2)S(=O)(=O)O)C1O[C@@H]([C@H]([C@H]([C@H]1O)O)O)CO
14429 HB14429 Phytochemical Erysoline Erysimum perofskianum, Cardaria draba, Cardaria draba, Lepidium draba, Lepidium draba 193.29 S(=O)(=O)(CCCCN=C=S)C
14430 HB14430 Phytochemical Musclide A1 Moschus berezovskii Flerov., Moschus sifanicus Przewalski, Moschus moschiferus L. 226.29 S(=O)(=O)(OC(CCC(C)O)C(C)C)O
14431 HB14431 Phytochemical trans-sulfuric acid allyl ester 3-allylsulfanyl-allyl ester Allium sativum 250.34 S(=O)(=O)(OCC=C)OC/C=C/SCC=C
14432 HB14432 Phytochemical trans-sulfurous acid allyl ester 3-allylsufanyl-allyl ester Allium sativum 234.34 S(=O)(OCC=C)OC/C=C/SCC=C
14433 HB14433 Phytochemical Dimethyl sulfide Allium sativum L., Allium sativum, Codium fragile (Sur.) Har., Codium fragile (Sur.) Har. 62.13 S(C)C
14434 HB14434 Phytochemical bis-2-propenyl thiosulfonate Allium sativum 178.27 S(S(=O)(=O)CC=C)CC=C
14435 HB14435 Phytochemical methyl,trans-1-propenyl,trisulfide Allium chinense 152.30 S(S/C=C/C)SC
14436 HB14436 Phytochemical methyl,cis-1-propenyl,trisulfide Allium chinense 152.30 S(S/C=C\C)SC
14437 HB14437 Phytochemical methyl,cis-1-propenyl,disulfide Allium chinense 120.24 S(SC)/C=C\C
14438 HB14438 Phytochemical ethyl,methyl,trisulfide Allium chinense 140.29 S(SC)SCC
14439 HB14439 Phytochemical ethyl,trans-1-propenyl,disulfide Allium chinense 134.26 S(SCC)/C=C/C
14440 HB14440 Phytochemical ethyl,cis-1-propenyl,disulfide Allium chinense 134.26 S(SCC)/C=C\C
14441 HB14441 Phytochemical ethyl,methyl,disulfide Allium chinense 108.23 S(SCC)C
14442 HB14442 Phytochemical allyl,trans-1-propenyl,disulfide Allium chinense 146.27 S(SCC=C)/C=C/C
14443 HB14443 Phytochemical allyl,cis-1-propenyl,disulfide Allium chinense 146.27 S(SCC=C)/C=C\C
14444 HB14444 Phytochemical diallyl,trisulfide Allium chinense, Allium sativum 178.34 S(SCC=C)SCC=C
14445 HB14445 Phytochemical Homocystine Agaricus campestris L. ex Fr. 268.35 S(SCCC(N)C(=O)O)CCC(N)C(=O)O
14446 HB14446 Phytochemical bis-2-propenyl tetrasulfide Allium sativum 210.40 S(SSCC=C)SCC=C
14447 HB14447 Phytochemical bis-2-propenyl pentasulifde Allium sativum 242.47 S(SSCC=C)SSCC=C
14448 HB14448 Phytochemical propyl,trans-propenyl,tetrasulfide Allium chinense 212.42 S(SSCCC)S/C=C/C
14449 HB14449 Phytochemical propyl,cis-l-propenyl,tetrasulfide Allium chinense 212.42 S(SSCCC)S/C=C\C
14450 HB14450 Phytochemical 4-Methyl-1,2-dithio-3-cyclopentene Allium sativum 118.22 S1SC=C(C1)C
14451 HB14451 Phytochemical L-Homocysteine Spinacia oleracea L. 135.19 SCCC(C(=O)O)N

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