Summary

IMPPAT Phytochemical identifier: IMPHY004521

Phytochemical name: alpha-Patchoulene

Synonymous chemical names:
alpha patchoulene, alpha-patchoulene, patchoulene,alpha-, α-patchoulene, α-patchoulenes

External chemical identifiers:
CID:521710, SureChEMBL:SCHEMBL17632533

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Chemical structure information

SMILES:
CC1CCC23C1CC(C3(C)C)CC=C2C

InChI:
InChI=1S/C15H24/c1-10-7-8-15-11(2)5-6-12(9-13(10)15)14(15,3)4/h5,10,12-13H,6-9H2,1-4H3

InChIKey:
KVQOADNSNSUAJT-UHFFFAOYSA-N

DeepSMILES:
CCCCCC5CCC5C)C))CC=C7C

Functional groups:
CC=C(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC23CCCC2CC(C1)C3

Scaffold Graph/Node level:
C1CC2CC3CCCC3(C1)C2

Scaffold Graph level:
C1CC2CC3CCCC3(C1)C2

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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: Patchoulane sesquiterpenoids

NP-Likeness score: 3.105

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Chemical structure download