Summary

IMPPAT Phytochemical identifier: IMPHY006772

Phytochemical name: (1R,5R,8R)-7,7-dimethyl-6-methylidenetricyclo[6.2.1.01,5]undecan-2-one

Synonymous chemical names:
khusimone

External chemical identifiers:
CID:10867438, ZINC:ZINC000033950652, SureChEMBL:SCHEMBL18101020

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Chemical structure information

SMILES:
O=C1CC[C@H]2[C@@]31CC[C@H](C3)C(C2=C)(C)C

InChI:
InChI=1S/C14H20O/c1-9-11-4-5-12(15)14(11)7-6-10(8-14)13(9,2)3/h10-11H,1,4-8H2,2-3H3/t10-,11-,14-/m1/s1

InChIKey:
BDHSOIIDXCBNPA-JTNHKYCSSA-N

DeepSMILES:
O=CCC[C@H][C@]5CC[C@H]C5)CC7=C))C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CC2CCC3(C2)C(=O)CCC13

Scaffold Graph/Node level:
CC1CC2CCC3(C2)C(O)CCC13

Scaffold Graph level:
CC1CC2CCC3(C2)C(C)CCC13

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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: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Zizaane sesquiterpenoids

NP-Likeness score: 2.754

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Chemical structure download