Summary

IMPPAT Phytochemical identifier: IMPHY009779

Phytochemical name: 6-acetyl-2,2-dimethyl-2H-1-benzopyran

Synonymous chemical names:
demethoxyencecalin, demethoxyencecaline, desmethoxy-encecalin, desmethoxyencecalin, encecalin, demethoxy

External chemical identifiers:
CID:177040, ChEBI:172443, ZINC:ZINC000005167610, SureChEMBL:SCHEMBL6648245, MolPort-005-943-234

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Chemical structure information

SMILES:
CC(=O)c1ccc2c(c1)C=CC(O2)(C)C

InChI:
InChI=1S/C13H14O2/c1-9(14)10-4-5-12-11(8-10)6-7-13(2,3)15-12/h4-8H,1-3H3

InChIKey:
ZAJTXVHECZCXLH-UHFFFAOYSA-N

DeepSMILES:
CC=O)cccccc6)C=CCO6)C)C

Functional groups:
cC(C)=O, cC=CC, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=Cc2ccccc2OC1

Scaffold Graph/Node level:
C1CCC2OCCCC2C1

Scaffold Graph level:
C1CCC2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzopyrans

ClassyFire Subclass: 1-benzopyrans

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Meroterpenoids

NP Classifier Class: Merohemiterpenoids

NP-Likeness score: 1.626

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Chemical structure download