Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000550

Phytochemical name: Calarene

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

External chemical identifiers:
CID:CID_28481

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Chemical structure information

SMILES:
CC1CCC=C2C1(C)C1C(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

InChIKey:
MBIPADCEHSKJDQ-UHFFFAOYSA-N

DeepSMILES:
CCCCC=CC6C)CCC3C)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