Summary

IMPPAT Phytochemical identifier: IMPHY006932

Phytochemical name: Cuparene

Synonymous chemical names:
(+)-cuparene, (r)-cuparene, 1-methyl-4-(1,2,2-trimethyl-cyclo-pentyl)-benzene, cuparene

External chemical identifiers:
CID:86895, ChEBI:167407, ZINC:ZINC000059778361, FDASRS:24IR5X2B93, SureChEMBL:SCHEMBL156545

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Chemical structure information

SMILES:
Cc1ccc(cc1)[C@]1(C)CCCC1(C)C

InChI:
InChI=1S/C15H22/c1-12-6-8-13(9-7-12)15(4)11-5-10-14(15,2)3/h6-9H,5,10-11H2,1-4H3/t15-/m0/s1

InChIKey:
SLKPBCXNFNIJSV-HNNXBMFYSA-N

DeepSMILES:
Ccccccc6))[C@]C)CCCC5C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(C2CCCC2)cc1

Scaffold Graph/Node level:
C1CCC(C2CCCC2)CC1

Scaffold Graph level:
C1CCC(C2CCCC2)CC1

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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: Cuparane sesquiterpenoids, Herbertane sesquiterpenoids

NP-Likeness score: 1.226

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Chemical structure download