Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID006902

Phytochemical name: (E)-Suberenol

Synonymous chemical names:
Suberenol, suberenol

External chemical identifiers:
CID:CID_5375166, ChEBI:CHEBI:174410, ZINC:ZINC000005439110

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Chemical structure information

SMILES:
COc1cc2oc(=O)ccc2cc1/C=C/C(O)(C)C

InChI:
InChI=1S/C15H16O4/c1-15(2,17)7-6-11-8-10-4-5-14(16)19-13(10)9-12(11)18-3/h4-9,17H,1-3H3/b7-6+

InChIKey:
LNFVZUMSDAIQDQ-VOTSOKGWSA-N

DeepSMILES:
COcccoc=O)ccc6cc%10/C=C/CO)C)C

Functional groups:
cOC, coc, c=O, c/C=C/C, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2ccccc2o1

Scaffold Graph/Node level:
OC1CCC2CCCCC2O1

Scaffold Graph level:
CC1CCC2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Simple coumarins

NP-Likeness score: 1.281

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Chemical structure download