Summary

IMPPAT Phytochemical identifier: IMPHY011084

Phytochemical name: (1S,6S,7R)-2,6,8,8-Tetramethyltricyclo[5.2.2.01,6]undec-2-ene

Synonymous chemical names:
alpha-neoclovene, neoclovenes,alpha-, α-neo-clovene, α-neoclovene, α-neoclovene*

External chemical identifiers:
CID:15973057, ZINC:ZINC000086042036

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Chemical structure information

SMILES:
CC1=CCC[C@@]2([C@@]31CC[C@@H]2C(C3)(C)C)C

InChI:
InChI=1S/C15H24/c1-11-6-5-8-14(4)12-7-9-15(11,14)10-13(12,2)3/h6,12H,5,7-10H2,1-4H3/t12-,14+,15+/m1/s1

InChIKey:
ZCJQJJWNFDNQGZ-SNPRPXQTSA-N

DeepSMILES:
CC=CCC[C@@][C@]6CC[C@@H]5CC6)C)C))))))C

Functional groups:
CC=C(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC23CCC(CC2)C3CC1

Scaffold Graph/Node level:
C1CCC23CCC(CC2)C3C1

Scaffold Graph level:
C1CCC23CCC(CC2)C3C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Monoterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Clovane sesquiterpenoids

NP-Likeness score: 2.957

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Chemical structure download