Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID018223

Phytochemical name: (1R,3Z,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-3-ene

Synonymous chemical names:
(1R,3Z,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-3-ene

External chemical identifiers:
CID:CID_13895163

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Chemical structure information

SMILES:
C/C/1=C/C[C@@H]2[C@@H](C(=C)CCC1)CC2(C)C

InChI:
InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h8,13-14H,2,5-7,9-10H2,1,3-4H3/b11-8-/t13-,14-/m1/s1

InChIKey:
NSMRKFBAPAOVQL-RDNHTORASA-N

DeepSMILES:
C/C=C/C[C@@H][C@@H]C=C)CCC\9))))CC4C)C

Functional groups:
C/C=C(/C)C, C=C(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCCC=CCC2CCC12

Scaffold Graph/Node level:
CC1CCCCCCC2CCC12

Scaffold Graph level:
CC1CCCCCCC2CCC12

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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: Caryophyllane sesquiterpenoids, Humulane sesquiterpenoids

NP-Likeness score: 3.067

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Chemical structure download