Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID002197

Phytochemical name: (+)-alpha-Muurolene

Synonymous chemical names:
1ξ,6ξ,7ξ-cadina-4,9-diene, α-muuralene, α-muurrolene, α- muurolene+, α-muurolene/aristolene

External chemical identifiers:
CID:CID_12306049, ZINC:ZINC000070455185, SureChEMBL:SCHEMBL3170183

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Chemical structure information

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

InChI:
InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h6,9-10,13-15H,5,7-8H2,1-4H3/t13-,14+,15-/m1/s1

InChIKey:
QMAYBMKBYCGXDH-QLFBSQMISA-N

DeepSMILES:
CC=C[C@H][C@@H]CC6))C=CC[C@@H]6CC)C)))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CCC=CC2CC1

Scaffold Graph/Node level:
C1CCC2CCCCC2C1

Scaffold Graph level:
C1CCC2CCCCC2C1

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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: 2.981

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Chemical structure download