Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001586

Phytochemical name: tau-muurolene

Synonymous chemical names:
¿muurolene, g-muurolene, 1-isopropyl-7-methyl-4-methylene-1,2,3,4,4a,5,6,8a-octahydronaphthalene, tau-muurolene

External chemical identifiers:
CID:CID_15094, SureChEMBL:SCHEMBL17629456

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Chemical structure information

SMILES:
CC1=CC2C(CC1)C(=C)CCC2C(C)C

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

InChIKey:
WRHGORWNJGOVQY-UHFFFAOYSA-N

DeepSMILES:
CC=CCCCC6))C=C)CCC6CC)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCCC2C=CCCC12

Scaffold Graph/Node level:
CC1CCCC2CCCCC12

Scaffold Graph level:
CC1CCCC2CCCCC12

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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: Cadinane sesquiterpenoids

NP-Likeness score: 3.085

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Chemical structure download