Summary

IMPPAT Phytochemical identifier: IMPHY014773

Phytochemical name: Przewalskinic acid A

Synonymous chemical names:
7-epiblechnic acid

External chemical identifiers:
CID:9975641, ZINC:ZINC000013383394, MolPort-042-624-481

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Chemical structure information

SMILES:
OC(=O)/C=C/c1ccc(c2c1[C@@H](C(=O)O)[C@@H](O2)c1ccc(c(c1)O)O)O

InChI:
InChI=1S/C18H14O8/c19-10-4-2-9(7-12(10)21)16-15(18(24)25)14-8(3-6-13(22)23)1-5-11(20)17(14)26-16/h1-7,15-16,19-21H,(H,22,23)(H,24,25)/b6-3+/t15-,16+/m1/s1

InChIKey:
GJHXGOBGPWPCCK-DBLORFJXSA-N

DeepSMILES:
OC=O)/C=C/cccccc6[C@@H]C=O)O))[C@@H]O5)cccccc6)O))O)))))))))O

Functional groups:
CC(=O)O, c/C=C/C(=O)O, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(C2Cc3ccccc3O2)cc1

Scaffold Graph/Node level:
C1CCC(C2CC3CCCCC3O2)CC1

Scaffold Graph level:
C1CCC(C2CC3CCCCC3C2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: 2-arylbenzofuran flavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Neolignans

NP-Likeness score: 1.474

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Chemical structure download