Summary

IMPPAT Phytochemical identifier: IMPHY013111

Phytochemical name: procyanidin B1 3-O-gallate

Synonymous chemical names:
procyanidin b1 3-o-gallate

External chemical identifiers:
CID:12795888, ChEBI:75651, ZINC:ZINC000096016068

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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)O)c1ccc(c(c1)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O)c1ccc(c(c1)O)O

InChI:
InChI=1S/C37H30O16/c38-16-9-23(44)29-28(10-16)51-34(14-2-4-19(40)22(43)6-14)36(53-37(50)15-7-25(46)32(49)26(47)8-15)31(29)30-24(45)12-20(41)17-11-27(48)33(52-35(17)30)13-1-3-18(39)21(42)5-13/h1-10,12,27,31,33-34,36,38-49H,11H2/t27-,31+,33+,34+,36+/m0/s1

InChIKey:
BXWABJPTCUDBMM-NNJCKQBNSA-N

DeepSMILES:
OcccO)ccc6)O[C@@H][C@@H][C@H]6ccO)cccc6O[C@@H][C@H]C6)O))cccccc6)O))O)))))))))O))))))OC=O)cccO)ccc6)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(OC1C(c2ccccc2)Oc2ccccc2C1c1cccc2c1OC(c1ccccc1)CC2)c1ccccc1

Scaffold Graph/Node level:
OC(OC1C(C2CCCCC2)OC2CCCCC2C1C1CCCC2CCC(C3CCCCC3)OC21)C1CCCCC1

Scaffold Graph level:
CC(CC1C(C2CCCCC2)CC2CCCCC2C1C1CCCC2CCC(C3CCCCC3)CC21)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: 1.648

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Chemical structure download