Summary

IMPPAT Phytochemical identifier: IMPHY002668

Phytochemical name: Himasecolone

Synonymous chemical names:
himasecolone

External chemical identifiers:
CID:13855300, ZINC:ZINC000014439457

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Chemical structure information

SMILES:
CC(=O)CCCC(c1cc(C)ccc1O)(C)C

InChI:
InChI=1S/C15H22O2/c1-11-7-8-14(17)13(10-11)15(3,4)9-5-6-12(2)16/h7-8,10,17H,5-6,9H2,1-4H3

InChIKey:
VZVGQRFGIWZPQC-UHFFFAOYSA-N

DeepSMILES:
CC=O)CCCCcccC)ccc6O)))))))C)C

Functional groups:
CC(C)=O, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Phenylpropanes

NP-Likeness score: 0.436

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Chemical structure download