Summary

IMPPAT Phytochemical identifier: IMPHY002387

Phytochemical name: 3,3'-Di-o-galloyl-prodelphinidin

Synonymous chemical names:
3,3'-di-o-galloyl-prodelphinidin

Chemical structure information

SMILES:
Oc1cc(O)c2c(c1)O[C@@H]([C@@H]([C@H]2c1c(O)cc2c(c1O)C[C@H]([C@H](O2)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)c1cc(O)c(c(c1)O)O

InChI:
InChI=1S/C44H34O22/c45-17-9-19(46)32-30(10-17)64-41(14-3-23(50)37(58)24(51)4-14)42(66-44(62)16-7-27(54)39(60)28(55)8-16)34(32)33-20(47)12-29-18(35(33)56)11-31(40(63-29)13-1-21(48)36(57)22(49)2-13)65-43(61)15-5-25(52)38(59)26(53)6-15/h1-10,12,31,34,40-42,45-60H,11H2/t31-,34-,40-,41-,42-/m1/s1

InChIKey:
LXQFRGHXODSYNA-AEFLMXPHSA-N

DeepSMILES:
OcccO)ccc6)O[C@@H][C@@H][C@H]6ccO)cccc6O))C[C@H][C@H]O6)cccO)ccc6)O))O))))))OC=O)cccO)ccc6)O))O)))))))))))))))OC=O)cccO)ccc6)O))O))))))))cccO)ccc6)O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1Cc2cc(C3c4ccccc4OC(c4ccccc4)C3OC(=O)c3ccccc3)ccc2OC1c1ccccc1)c1ccccc1

Scaffold Graph/Node level:
OC(OC1CC2CC(C3C4CCCCC4OC(C4CCCCC4)C3OC(O)C3CCCCC3)CCC2OC1C1CCCCC1)C1CCCCC1

Scaffold Graph level:
CC(CC1CC2CC(C3C4CCCCC4CC(C4CCCCC4)C3CC(C)C3CCCCC3)CCC2CC1C1CCCCC1)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: Flavan-3-ols, Proanthocyanins

NP-Likeness score: 1.19

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Chemical structure download