Summary

IMPPAT Phytochemical identifier: IMPHY014581

Phytochemical name: 1,2,3,4,4a,5,6,7-Octahydro-4abeta-methyl-2alpha-(1-methylethenyl)naphthalene

Synonymous chemical names:
(2r,4as)4a-methyl-2-(1-methylethenyl)-1,2,3,4,4a,5,6,7-octahydronaphthalene

External chemical identifiers:
CID:101637393

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Chemical structure information

SMILES:
CC(=C)[C@@H]1CC[C@]2(C(=CCCC2)C1)C

InChI:
InChI=1S/C14H22/c1-11(2)12-7-9-14(3)8-5-4-6-13(14)10-12/h6,12H,1,4-5,7-10H2,2-3H3/t12-,14+/m1/s1

InChIKey:
NRAQHNWGSYHACF-OCCSQVGLSA-N

DeepSMILES:
CC=C)[C@@H]CC[C@]C=CCCC6))))C6))C

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

ClassyFire Class: Unsaturated hydrocarbons

ClassyFire Subclass: Branched unsaturated hydrocarbons

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Eudesmane sesquiterpenoids

NP-Likeness score: 2.329

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Chemical structure download