Summary

IMPPAT Phytochemical identifier: IMPHY009603

Phytochemical name: Vitilagin

Synonymous chemical names:
vitilagin

External chemical identifiers:
CID:131752915

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Chemical structure information

SMILES:
OC1C(OC2C(C1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c3c1C1C(=CC(=O)C(O3)(C1(O)O)O)C(=O)OC2)O)OC(=O)c1cc(O)c(c(c1)O)O

InChI:
InChI=1S/C34H26O23/c35-12-1-8(2-13(36)21(12)41)28(45)55-27-24(44)32(56-29(46)9-3-14(37)22(42)15(38)4-9)53-17-7-52-30(47)11-6-18(40)34(51)33(49,50)20(11)19-10(31(48)54-25(17)27)5-16(39)23(43)26(19)57-34/h1-6,17,20,24-25,27,32,35-39,41-44,49-51H,7H2

InChIKey:
XPOXLICDNPVKBQ-UHFFFAOYSA-N

DeepSMILES:
OCCOCCC6OC=O)cccO)ccc6)O))O))))))))OC=O)cccO)ccc6CC=CC=O)CO8)C6O)O))O))))C=O)OC%15)))))))O))))))))))OC=O)cccO)ccc6)O))O

Functional groups:
CO, cC(=O)OC, cC(=O)OC(C)OC, cO, cOC1(O)C(=O)C=C(C(=O)OC)CC1(O)O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCC2OC(OC(=O)c3ccccc3)CC(OC(=O)c3ccccc3)C2OC(=O)c2cccc3c2C2CC(O3)C(=O)C=C12

Scaffold Graph/Node level:
OC1CC2C(O)OCC3OC(OC(O)C4CCCCC4)CC(OC(O)C4CCCCC4)C3OC(O)C3CCCC4OC1CC2C43

Scaffold Graph level:
CC(CC1CC2CCC(C)C3CC(C)C4CC5CCCC(C(C)CC2C(CC(C)C2CCCCC2)C1)C5C3C4)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Tannins

ClassyFire Subclass: Hydrolyzable tannins

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenolic acids (C6-C1)

NP Classifier Class: Gallotannins

NP-Likeness score: 1.792

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Chemical structure download