Summary

IMPPAT Phytochemical identifier: IMPHY013528

Phytochemical name: Muurol-4-en-3,8-dione

Synonymous chemical names:
muurol-4-en-3,8-dione

External chemical identifiers:
CID:91747346

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Chemical structure information

SMILES:
CC1CC(=O)[C@H](C2C1CC(=O)C(=C2)C)C(C)C

InChI:
InChI=1S/C15H22O2/c1-8(2)15-12-5-10(4)13(16)7-11(12)9(3)6-14(15)17/h5,8-9,11-12,15H,6-7H2,1-4H3/t9?,11?,12?,15-/m0/s1

InChIKey:
CUTPLKRCZNTUMR-YAUIDTMTSA-N

DeepSMILES:
CCCC=O)[C@H]CC6CC=O)C=C6)C))))))CC)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2CC(=O)CCC2C1

Scaffold Graph/Node level:
OC1CCC2CC(O)CCC2C1

Scaffold Graph level:
CC1CCC2CC(C)CCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Cadinane sesquiterpenoids

NP-Likeness score: 1.955

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Chemical structure download