Summary

IMPPAT Phytochemical identifier: IMPHY015616

Phytochemical name: Dihydroencecalin

Synonymous chemical names:
dihydroencecalin

External chemical identifiers:
CID:13721211, SureChEMBL:SCHEMBL11156631

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Chemical structure information

SMILES:
COc1cc2OC(C)(C)CCc2cc1C(=O)C

InChI:
InChI=1S/C14H18O3/c1-9(15)11-7-10-5-6-14(2,3)17-12(10)8-13(11)16-4/h7-8H,5-6H2,1-4H3

InChIKey:
KUQPQYWNBDCSDN-UHFFFAOYSA-N

DeepSMILES:
COcccOCC)C)CCc6cc%10C=O)C

Functional groups:
cC(C)=O, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CCCO2

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: 0.809

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Chemical structure download