Summary

IMPPAT Phytochemical identifier: IMPHY013080

Phytochemical name: alpha-Calacorene

Synonymous chemical names:
(+)-α-calacorene, a-calacorene, alpha-calacorene, calacorene, α- calacorene, α-calacorane, α-calacorene, α-calacorene*, α-calacorène

External chemical identifiers:
CID:12302243, ZINC:ZINC000085600895, SureChEMBL:SCHEMBL19924280

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Chemical structure information

SMILES:
CC([C@@H]1CC=C(c2c1cc(C)cc2)C)C

InChI:
InChI=1S/C15H20/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5-7,9-10,13H,8H2,1-4H3/t13-/m0/s1

InChIKey:
CUUMXRBKJIDIAY-ZDUSSCGKSA-N

DeepSMILES:
CC[C@@H]CC=Ccc6ccC)cc6))))))C)))))C

Functional groups:
cC(C)=CC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=Cc2ccccc2CC1

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: 1.354

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Chemical structure download