Summary

IMPPAT Phytochemical identifier: IMPHY012910

Phytochemical name: trans-Calamenene

Synonymous chemical names:
(e)-calamenene, (—)-trans-calamenene, trans-calamenene

External chemical identifiers:
CID:6429022, ZINC:ZINC000059587184, FDASRS:XCK5IBT7TK

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Chemical structure information

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

InChI:
InChI=1S/C15H22/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5,7,9-10,12-13H,6,8H2,1-4H3/t12-,13+/m0/s1

InChIKey:
PGTJIOWQJWHTJJ-QWHCGFSZSA-N

DeepSMILES:
CC[C@H]CC[C@@H]cc6ccC)cc6))))))C)))))C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CCCC2

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: 1.021

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Chemical structure download