Summary

IMPPAT Phytochemical identifier: IMPHY011062

Phytochemical name: (2S,4aS)-4a,8-dimethyl-2-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene

Synonymous chemical names:
4,11-selinadiene, 4,ll-selinadiene

External chemical identifiers:
CID:6429320, ZINC:ZINC000085598982

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Chemical structure information

SMILES:
CC(=C)[C@H]1CC[C@]2(C(=C(C)CCC2)C1)C

InChI:
InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h13H,1,5-10H2,2-4H3/t13-,15-/m0/s1

InChIKey:
MOTCYZHGMCNNRH-ZFWWWQNUSA-N

DeepSMILES:
CC=C)[C@H]CC[C@]C=CC)CCC6))))C6))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CCCCC2CCC1

Scaffold Graph/Node level:
C1CCC2CCCCC2C1

Scaffold Graph level:
C1CCC2CCCCC2C1

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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: Eudesmane sesquiterpenoids

NP-Likeness score: 2.739

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Chemical structure download