Summary

IMPPAT Phytochemical identifier: IMPHY012305

Phytochemical name: beta-Patchoulene

Synonymous chemical names:
beta-patchoulene, patchoulene, patchoulene*, patchoulene, beta-, β-patchoulene, β-patchoulene c, β-patchoulenes

External chemical identifiers:
CID:101731, SureChEMBL:SCHEMBL6014077

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Chemical structure information

SMILES:
CC1CCC2=C1CC1CCC2(C1(C)C)C

InChI:
InChI=1S/C15H24/c1-10-5-6-13-12(10)9-11-7-8-15(13,4)14(11,2)3/h10-11H,5-9H2,1-4H3

InChIKey:
CSKINCSXMLCMAR-UHFFFAOYSA-N

DeepSMILES:
CCCCC=C5CCCCC7C5C)C))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CC2=C(C1)C1CCC(C2)C1

Scaffold Graph/Node level:
C1CC2CC3CCC(C3)C2C1

Scaffold Graph level:
C1CC2CC3CCC(C3)C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Hydrocarbons

ClassyFire Class: Polycyclic hydrocarbons

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Patchoulane sesquiterpenoids

NP-Likeness score: 2.536

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Chemical structure download