Summary

IMPPAT Phytochemical identifier: IMPHY017855

Phytochemical name: alpha-Neocallitropsene

Synonymous chemical names:
α-neocallitropscene, α-neocallitropsene

External chemical identifiers:
CID:91748860

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Chemical structure information

SMILES:
CC1=CCC2(CC1)[C@H](C)CC[C@@H]2C(C)C

InChI:
InChI=1S/C15H26/c1-11(2)14-6-5-13(4)15(14)9-7-12(3)8-10-15/h7,11,13-14H,5-6,8-10H2,1-4H3/t13-,14-,15?/m1/s1

InChIKey:
OHMAJNDAPNNXHC-GRKKQISMSA-N

DeepSMILES:
CC=CCCCC6))[C@H]C)CC[C@@H]5CC)C

Functional groups:
CC=C(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCC2(CC1)CCCC2

Scaffold Graph/Node level:
C1CCC2(CC1)CCCC2

Scaffold Graph level:
C1CCC2(CC1)CCCC2

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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: Acorane sesquiterpenoids

NP-Likeness score: 3.131

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Chemical structure download