Summary

IMPPAT Phytochemical identifier: IMPHY000482

Phytochemical name: Brevilagin 1

Synonymous chemical names:
brevilagin 1

Chemical structure information

SMILES:
OC(=O)C1=CC(=O)C2(C(C1c1c(cc(c(c1O2)O)O)C(=O)O)(O)O)O

InChI:
InChI=1S/C14H10O11/c15-5-1-3(11(18)19)7-8-4(12(20)21)2-6(16)14(24,13(8,22)23)25-10(7)9(5)17/h1-2,8,15,17,22-24H,(H,18,19)(H,20,21)

InChIKey:
ZMIDWLVYIBGXNC-UHFFFAOYSA-N

DeepSMILES:
OC=O)C=CC=O)CCC6cccccc6O%10))O))O)))C=O)O)))))O)O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2CC1Oc1ccccc12

Scaffold Graph/Node level:
OC1CCC2CC1OC1CCCCC21

Scaffold Graph level:
CC1CCC2CC1CC1CCCCC12

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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: Simple phenolic acids

NP-Likeness score: 1.979

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Chemical structure download