Summary

IMPPAT Phytochemical identifier: IMPHY004417

Phytochemical name: Osthenol

Synonymous chemical names:
osthenol

External chemical identifiers:
CID:5320318, ChEMBL:CHEMBL350475, ChEBI:81485, ZINC:ZINC000001618130, FDASRS:7X6RF2708X, SureChEMBL:SCHEMBL51013, MolPort-001-740-399

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Chemical structure information

SMILES:
CC(=CCc1c(O)ccc2c1oc(=O)cc2)C

InChI:
InChI=1S/C14H14O3/c1-9(2)3-6-11-12(15)7-4-10-5-8-13(16)17-14(10)11/h3-5,7-8,15H,6H2,1-2H3

InChIKey:
RAKJVIPCCGXHHS-UHFFFAOYSA-N

DeepSMILES:
CC=CCccO)cccc6oc=O)cc6))))))))))))C

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

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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

ClassyFire Subclass: Hydroxycoumarins

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Simple coumarins

NP-Likeness score: 1.965

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Chemical structure download