Summary

IMPPAT Phytochemical identifier: IMPHY000226

Phytochemical name: [(2R,3R)-8-[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethoxy]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate

Synonymous chemical names:
8-c-ascorbylepigallocatechin 3-o-gallate

External chemical identifiers:
CID:102156383

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Chemical structure information

SMILES:
O[C@H]([C@H]1OC(=O)C(=C1O)O)COc1c(O)cc(c2c1O[C@@H]([C@@H](C2)OC(=O)c1cc(O)c(c(c1)O)O)c1cc(O)c(c(c1)O)O)O

InChI:
InChI=1S/C28H24O17/c29-11-6-16(34)26(42-7-17(35)25-21(38)22(39)28(41)45-25)24-10(11)5-18(23(44-24)8-1-12(30)19(36)13(31)2-8)43-27(40)9-3-14(32)20(37)15(33)4-9/h1-4,6,17-18,23,25,29-39H,5,7H2/t17-,18+,23+,25+/m0/s1

InChIKey:
MMINOQCOHOXHST-JBGLNQESSA-N

DeepSMILES:
O[C@H][C@H]OC=O)C=C5O))O)))))COccO)cccc6O[C@@H][C@@H]C6)OC=O)cccO)ccc6)O))O))))))))cccO)ccc6)O))O)))))))))O

Functional groups:
CO, O=C1OCC(O)=C1O, cC(=O)OC, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC(CCOc2cccc3c2OC(c2ccccc2)C(OC(=O)c2ccccc2)C3)O1

Scaffold Graph/Node level:
OC1CCC(CCOC2CCCC3CC(OC(O)C4CCCCC4)C(C4CCCCC4)OC32)O1

Scaffold Graph level:
CC1CCC(CCCC2CCCC3CC(CC(C)C4CCCCC4)C(C4CCCCC4)CC23)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavan-3-ols

NP-Likeness score: 1.585

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Chemical structure download