Summary

IMPPAT Phytochemical identifier: IMPHY014708

Phytochemical name: beta-Selinene

Synonymous chemical names:
(+)β-selinene, beta-selinene, beta-selinene +, selinene, beta, β- selinene, β-eudesmene, β-selinene, β-selinene(naphthalene,decahydro-4a-methyl-1-methylene-7-, β-selinene*, β-selineng, β-αselinene, β—selinene

External chemical identifiers:
CID:442393, ChEMBL:CHEMBL2287242, ChEBI:10443, ZINC:ZINC000008234293, SureChEMBL:SCHEMBL309336

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Chemical structure information

SMILES:
C=C1CCC[C@]2([C@H]1C[C@@H](CC2)C(=C)C)C

InChI:
InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h13-14H,1,3,5-10H2,2,4H3/t13-,14+,15-/m1/s1

InChIKey:
YOVSPTNQHMDJAG-QLFBSQMISA-N

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

Functional groups:
C=C(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCCC2CCCCC12

Scaffold Graph/Node level:
CC1CCCC2CCCCC12

Scaffold Graph level:
CC1CCCC2CCCCC12

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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: Eudesmane sesquiterpenoids

NP-Likeness score: 2.931

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Chemical structure download