Summary

IMPPAT Phytochemical identifier: IMPHY002925

Phytochemical name: Rotundene

Synonymous chemical names:
rotundene

External chemical identifiers:
CID:25203405

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Chemical structure information

SMILES:
CC1CCC2C1CC1CCC2(C)C=C1C

InChI:
InChI=1S/C15H24/c1-10-4-5-14-13(10)8-12-6-7-15(14,3)9-11(12)2/h9-10,12-14H,4-8H2,1-3H3

InChIKey:
XAAMMPKFMNZIIC-UHFFFAOYSA-N

DeepSMILES:
CCCCCC5CCCCC7C)C=C6C

Functional groups:
CC=C(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CCC1CC1CCCC21

Scaffold Graph/Node level:
C1CC2CC3CCC(CC3)C2C1

Scaffold Graph level:
C1CC2CC3CCC(CC3)C2C1

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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: Rotundane sesquiterpenoids

NP-Likeness score: 3.002

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Chemical structure download