Summary

IMPPAT Phytochemical identifier: IMPHY002722

Phytochemical name: Prodelphinidin A2 3'-gallate

Synonymous chemical names:
prodelphinidin a2 3-gallate

External chemical identifiers:
CID:14521014

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Chemical structure information

SMILES:
Oc1cc(O)c2c(c1)OC1(C(C2c2c(O1)cc(c1c2OC(C(C1)OC(=O)c1cc(O)c(c(c1)O)O)c1cc(O)c(c(c1)O)O)O)O)c1cc(O)c(c(c1)O)O

InChI:
InChI=1S/C37H28O18/c38-14-7-17(40)27-24(8-14)54-37(13-5-22(45)32(49)23(46)6-13)35(50)29(27)28-25(55-37)10-16(39)15-9-26(52-36(51)12-3-20(43)31(48)21(44)4-12)33(53-34(15)28)11-1-18(41)30(47)19(42)2-11/h1-8,10,26,29,33,35,38-50H,9H2

InChIKey:
WXQMTHFXSUBUEQ-UHFFFAOYSA-N

DeepSMILES:
OcccO)ccc6)OCCC6ccO6)cccc6OCCC6)OC=O)cccO)ccc6)O))O))))))))cccO)ccc6)O))O)))))))))O))))))O))cccO)ccc6)O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1Cc2ccc3c(c2OC1c1ccccc1)C1CC(c2ccccc2)(Oc2ccccc21)O3)c1ccccc1

Scaffold Graph/Node level:
OC(OC1CC2CCC3OC4(C5CCCCC5)CC(C5CCCCC5O4)C3C2OC1C1CCCCC1)C1CCCCC1

Scaffold Graph level:
CC(CC1CC2CCC3CC4(C5CCCCC5)CC5CCCCC5C(C4)C3C2CC1C1CCCCC1)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: 1.785

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Chemical structure download