Summary

IMPPAT Phytochemical identifier: IMPHY004964

Phytochemical name: Daphneolone

Synonymous chemical names:
daphneolone

External chemical identifiers:
CID:5316300, ChEMBL:CHEMBL1724888, MolPort-039-338-818

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Chemical structure information

SMILES:
OC(CC(=O)c1ccc(cc1)O)CCc1ccccc1

InChI:
InChI=1S/C17H18O3/c18-15-10-7-14(8-11-15)17(20)12-16(19)9-6-13-4-2-1-3-5-13/h1-5,7-8,10-11,16,18-19H,6,9,12H2

InChIKey:
NNPDNNXUSPXBRO-UHFFFAOYSA-N

DeepSMILES:
OCCC=O)cccccc6))O)))))))CCcccccc6

Functional groups:
CO, cC(C)=O, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(CCCCc1ccccc1)c1ccccc1

Scaffold Graph/Node level:
OC(CCCCC1CCCCC1)C1CCCCC1

Scaffold Graph level:
CC(CCCCC1CCCCC1)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Diarylheptanoids, Lignans

NP Classifier Class: Linear diarylheptanoids, Minor lignans

NP-Likeness score: 0.61

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Chemical structure download