Summary

IMPPAT Phytochemical identifier: IMPHY007906

Phytochemical name: Demethylsuberosin

Synonymous chemical names:
7-demethylsuberosin, demethylsuberosin

External chemical identifiers:
CID:5316525, ChEMBL:CHEMBL502689, ChEBI:69042, ZINC:ZINC000012153561, FDASRS:SDM71QIW25, SureChEMBL:SCHEMBL4773171, MolPort-001-742-280

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Chemical structure information

SMILES:
CC(=CCc1cc2ccc(=O)oc2cc1O)C

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

InChIKey:
FIDUIAPDSKSUGO-UHFFFAOYSA-N

DeepSMILES:
CC=CCcccccc=O)oc6cc%10O)))))))))))))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: 1.758

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Chemical structure download