Summary

IMPPAT Phytochemical identifier: IMPHY005820

Phytochemical name: Demethylvestitol

Synonymous chemical names:
demethylvesititol, demethylvestitol

External chemical identifiers:
CID:585939, ChEBI:174377, FDASRS:3YG211N26G, SureChEMBL:SCHEMBL9276561

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Chemical structure information

SMILES:
Oc1ccc2c(c1)OCC(C2)c1ccc(cc1O)O

InChI:
InChI=1S/C15H14O4/c16-11-3-4-13(14(18)6-11)10-5-9-1-2-12(17)7-15(9)19-8-10/h1-4,6-7,10,16-18H,5,8H2

InChIKey:
CJZBXHPHEBCWLV-UHFFFAOYSA-N

DeepSMILES:
Occcccc6)OCCC6)cccccc6O)))O

Functional groups:
cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(C2COc3ccccc3C2)cc1

Scaffold Graph/Node level:
C1CCC(C2COC3CCCCC3C2)CC1

Scaffold Graph level:
C1CCC(C2CCC3CCCCC3C2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Isoflavans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Isoflavanones

NP-Likeness score: 1.434

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Chemical structure download