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Secondary metabolite: (E)-beta-caryophyllene
Summary
Physicochemical properties
Drug-likeness properties
ADMET properties
Descriptors
Summary
Molecular formula:
C15H24
SMILES:
C/C/1=CCCC(=C)[C@@H]2[C@@H](CC1)C(C2)(C)C
InChI:
InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6+/t13-,14-/m1/s1
InChIKey:
NPNUFJAVOOONJE-GFUGXAQUSA-N
Molecular scaffolds
Scaffold Graph/Node/Bond level:
C=C1CCC=CCCC2CCC12
Scaffold Graph/Node level:
CC1CCCCCCC2CCC12
Scaffold Graph level:
CC1CCCCCCC2CCC12
Chemical classification
Kingdom:
Organic compounds
Super class:
Lipids and lipid-like molecules
Class:
Prenol lipids
Sub class:
Sesquiterpenoids
Synonymous chemical names:
(e)-beta-caryophyllene, beta-caryophyllene
External chemical identifiers:
CID_5281515
;
CAS_87-44-5
;
CHEMSPIDER_4444848
;
ZINC_ZINC000008234282
;
Molport_MolPort-001-793-250
Chemical structure download
2D:
2D MOL
2D MOL2
2D SDF
3D:
3D MOL
3D MOL2
3D SDF
3D PDB
3D PDBQT
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