Summary

IMPPAT Phytochemical identifier: IMPHY013270

Phytochemical name: Procyanidin B2 3'-O-gallate

Synonymous chemical names:
procyanidin b2-3'-o-gallate

External chemical identifiers:
CID:15593124, ChEMBL:CHEMBL2414342, ChEBI:75647

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Chemical structure information

SMILES:
Oc1cc(O)c2c(c1)O[C@@H]([C@@H]([C@H]2c1c(O)cc(c2c1O[C@@H]([C@@H](C2)OC(=O)c1cc(O)c(c(c1)O)O)c1ccc(c(c1)O)O)O)O)c1ccc(c(c1)O)O

InChI:
InChI=1S/C37H30O16/c38-16-9-23(44)29-27(10-16)51-35(14-2-4-19(40)22(43)6-14)33(49)31(29)30-24(45)12-20(41)17-11-28(52-37(50)15-7-25(46)32(48)26(47)8-15)34(53-36(17)30)13-1-3-18(39)21(42)5-13/h1-10,12,28,31,33-35,38-49H,11H2/t28-,31-,33-,34-,35-/m1/s1

InChIKey:
VLFKNLZNDSEVBZ-BTWXELLASA-N

DeepSMILES:
OcccO)ccc6)O[C@@H][C@@H][C@H]6ccO)cccc6O[C@@H][C@@H]C6)OC=O)cccO)ccc6)O))O))))))))cccccc6)O))O)))))))))O))))))O))cccccc6)O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1Cc2cccc(C3CC(c4ccccc4)Oc4ccccc43)c2OC1c1ccccc1)c1ccccc1

Scaffold Graph/Node level:
OC(OC1CC2CCCC(C3CC(C4CCCCC4)OC4CCCCC43)C2OC1C1CCCCC1)C1CCCCC1

Scaffold Graph level:
CC(CC1CC2CCCC(C3CC(C4CCCCC4)CC4CCCCC43)C2CC1C1CCCCC1)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Biflavonoids and polyflavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Proanthocyanins

NP-Likeness score: 1.765

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Chemical structure download