Summary

IMPPAT Phytochemical identifier: IMPHY006166

Phytochemical name: Wairol

Synonymous chemical names:
wairol

External chemical identifiers:
CID:5488650, ChEBI:174247, ZINC:ZINC000014778678

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Chemical structure information

SMILES:
COc1cc(OC)cc2c1c1c(=O)oc3c(c1o2)ccc(c3)O

InChI:
InChI=1S/C17H12O6/c1-20-9-6-12(21-2)14-13(7-9)22-16-10-4-3-8(18)5-11(10)23-17(19)15(14)16/h3-7,18H,1-2H3

InChIKey:
GYNHMEBOILXPQT-UHFFFAOYSA-N

DeepSMILES:
COcccOC))ccc6cc=O)occc6o9))cccc6)O

Functional groups:
c=O, cO, cOC, 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: 0.921

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Chemical structure download