Summary

IMPPAT Phytochemical identifier: IMPHY006087

Phytochemical name: Aureol

Synonymous chemical names:
1,3,9-trihydroxycoumestan, aureol

External chemical identifiers:
CID:5491648, ChEBI:169763, ZINC:ZINC000014778630, SureChEMBL:SCHEMBL517478

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Chemical structure information

SMILES:
Oc1ccc2c(c1)oc1c2c(=O)oc2c1c(O)cc(c2)O

InChI:
InChI=1S/C15H8O6/c16-6-1-2-8-10(4-6)20-14-12(8)15(19)21-11-5-7(17)3-9(18)13(11)14/h1-5,16-18H

InChIKey:
WIRRQLQRDSREEG-UHFFFAOYSA-N

DeepSMILES:
Occcccc6)occ5c=O)occ6cO)ccc6)O

Functional groups:
c=O, cO, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1oc2ccccc2c2oc3ccccc3c12

Scaffold Graph/Node level:
OC1OC2CCCCC2C2OC3CCCCC3C12

Scaffold Graph level:
CC1CC2CCCCC2C2CC3CCCCC3C12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Coumestans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Coumestan

NP-Likeness score: 1.408

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Chemical structure download