Summary

IMPPAT Phytochemical identifier: IMPHY013585

Phytochemical name: (4aR,8R,8aS)-3,8-dimethyl-5-propan-2-ylidene-4a,7,8,8a-tetrahydro-1H-naphthalene-2,6-dione

Synonymous chemical names:
9-oxo-10,11-dehydro-ageraphorone, 9-oxo-10,11-dehydroageraphorone

External chemical identifiers:
CID:91885218, ZINC:ZINC000014444998, MolPort-035-706-199

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Chemical structure information

SMILES:
C[C@@H]1CC(=O)C(=C(C)C)[C@@H]2[C@H]1CC(=O)C(=C2)C

InChI:
InChI=1S/C15H20O2/c1-8(2)15-12-5-10(4)13(16)7-11(12)9(3)6-14(15)17/h5,9,11-12H,6-7H2,1-4H3/t9-,11+,12+/m1/s1

InChIKey:
RDQAKTSDUZUBQC-USWWRNFRSA-N

DeepSMILES:
C[C@@H]CC=O)C=CC)C))[C@@H][C@H]6CC=O)C=C6)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)CCC2CC(=O)C=CC12

Scaffold Graph/Node level:
CC1C(O)CCC2CC(O)CCC21

Scaffold Graph level:
CC1CCC2C(CCC(C)C2C)C1

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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: 1.927

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Chemical structure download