Summary

IMPPAT Phytochemical identifier: IMPHY002947

Phytochemical name: Forsythoside B

Synonymous chemical names:
forsythoside b

External chemical identifiers:
CID:23928102, ZINC:ZINC000085645325, MolPort-001-740-491

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Chemical structure information

SMILES:
OC[C@@]1(O)CO[C@H]([C@@H]1O)OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O

InChI:
InChI=1S/C34H44O19/c1-15-24(41)25(42)26(43)32(50-15)53-29-27(44)31(47-9-8-17-3-6-19(37)21(39)11-17)51-22(12-48-33-30(45)34(46,13-35)14-49-33)28(29)52-23(40)7-4-16-2-5-18(36)20(38)10-16/h2-7,10-11,15,22,24-33,35-39,41-46H,8-9,12-14H2,1H3/b7-4+/t15-,22+,24-,25+,26+,27+,28+,29+,30-,31+,32-,33+,34+/m0/s1

InChIKey:
JMBINOWGIHWPJI-UNSOMVRXSA-N

DeepSMILES:
OC[C@@]O)CO[C@H][C@@H]5O))OC[C@H]O[C@@H]OCCcccccc6)O))O))))))))[C@@H][C@H][C@@H]6OC=O)/C=C/cccccc6)O))O))))))))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O

Functional groups:
CO, CO[C@@H](C)OC, CO[C@H](C)OC, c/C=C/C(=O)OC, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)OC1C(COC2CCCO2)OC(OCCc2ccccc2)CC1OC1CCCCO1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OC1C(COC2CCCO2)OC(OCCC2CCCCC2)CC1OC1CCCCO1

Scaffold Graph level:
CC(CCC1CCCCC1)CC1C(CCC2CCCC2)CC(CCCC2CCCCC2)CC1CC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbohydrates and carbohydrate conjugates

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylethanoids (C6-C2), Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives, Phenylethanoids

NP-Likeness score: 1.994

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Chemical structure download