Summary

IMPPAT Phytochemical identifier: IMPHY007825

Phytochemical name: Dehydrotrigallic acid

Synonymous chemical names:
dehydrotrigallic acid

External chemical identifiers:
CID:101664513, ZINC:ZINC000013434463

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Chemical structure information

SMILES:
OC(=O)c1cc(Oc2c(cc(c(c2O)O)O)C(=O)O)c(c(c1Oc1cc(cc(c1O)O)C(=O)O)O)O

InChI:
InChI=1S/C21H14O15/c22-8-1-5(19(29)30)2-10(12(8)24)35-18-7(21(33)34)4-11(14(26)16(18)28)36-17-6(20(31)32)3-9(23)13(25)15(17)27/h1-4,22-28H,(H,29,30)(H,31,32)(H,33,34)

InChIKey:
IOORXELYIIHLSI-UHFFFAOYSA-N

DeepSMILES:
OC=O)cccOcccccc6O))O))O)))C=O)O)))))ccc6Occcccc6O))O)))C=O)O)))))))O))O

Functional groups:
cC(=O)O, cO, cOc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(Oc2ccc(Oc3ccccc3)cc2)cc1

Scaffold Graph/Node level:
C1CCC(OC2CCC(OC3CCCCC3)CC2)CC1

Scaffold Graph level:
C1CCC(CC2CCC(CC3CCCCC3)CC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Diphenylethers

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenolic acids (C6-C1)

NP Classifier Class: Gallotannins

NP-Likeness score: 0.789

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Chemical structure download