Summary

IMPPAT Phytochemical identifier: IMPHY010585

Phytochemical name: (1aR,7R,7aR,7bS)-1,1,7,7a-tetramethyl-2,3,5,6,7,7b-hexahydro-1aH-cyclopropa[a]naphthalene

Synonymous chemical names:
calarene, calarene (9-aristolene,(25%), β-gurjunene, 75%), calarene (= -gurjunene), calarene (=β-gurjunene), calarene (syn. β-gurjunene), calarene*, β-gurjunene (= calarene), β-gurjunene =1(10)-aristolene*

External chemical identifiers:
CID:15560278, SureChEMBL:SCHEMBL1873032

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Chemical structure information

SMILES:
C[C@@H]1CCC=C2[C@@]1(C)[C@H]1[C@H](C1(C)C)CC2

InChI:
InChI=1S/C15H24/c1-10-6-5-7-11-8-9-12-13(14(12,2)3)15(10,11)4/h7,10,12-13H,5-6,8-9H2,1-4H3/t10-,12-,13+,15+/m1/s1

InChIKey:
MBIPADCEHSKJDQ-PBOSXPJTSA-N

DeepSMILES:
C[C@@H]CCC=C[C@@]6C)[C@H][C@H]C3C)C))CC6

Functional groups:
CC=C(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CCC3CC3C2CCC1

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1CC12

Scaffold Graph level:
C1CCC2C(C1)CCC1CC12

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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: Aristolane sesquiterpenoids, Aromadendrane sesquiterpenoids

NP-Likeness score: 3.157

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Chemical structure download