Summary

IMPPAT Phytochemical identifier: IMPHY005554

Phytochemical name: Forsythiaside

Synonymous chemical names:
forsythiaside

External chemical identifiers:
CID:5281773, ChEMBL:CHEMBL504363, ChEBI:5160, ZINC:ZINC000008234345, FDASRS:OUH5BQ893P, SureChEMBL:SCHEMBL3318896, MolPort-001-741-410

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Chemical structure information

SMILES:
O=C(O[C@@H]1[C@@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O[C@H]([C@@H]([C@H]1O)O)OCCc1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O

InChI:
InChI=1S/C29H36O15/c1-13-22(35)23(36)25(38)29(42-13)41-12-20-27(44-21(34)7-4-14-2-5-16(30)18(32)10-14)24(37)26(39)28(43-20)40-9-8-15-3-6-17(31)19(33)11-15/h2-7,10-11,13,20,22-33,35-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22-,23+,24+,25+,26+,27+,28+,29+/m0/s1

InChIKey:
DTOUWTJYUCZJQD-UJERWXFOSA-N

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

Functional groups:
CO, 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)OC1CCC(OCCc2ccccc2)OC1COC1CCCCO1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OC1CCC(OCCC2CCCCC2)OC1COC1CCCCO1

Scaffold Graph level:
CC(CCC1CCCCC1)CC1CCC(CCCC2CCCCC2)CC1CCC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Cinnamic acids and derivatives

ClassyFire Subclass: Hydroxycinnamic acids and derivatives

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: 1.695

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Chemical structure download