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Secondary metabolite: beta-Elemene
Summary
Physicochemical properties
Drug-likeness properties
ADMET properties
Descriptors
Predicted human target proteins
Summary
Molecular formula:
C15H24
SMILES:
C=C[C@]1(C)CC[C@H](C[C@H]1C(=C)C)C(=C)C
InChI:
InChI=1S/C15H24/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5/h7,13-14H,1-2,4,8-10H2,3,5-6H3/t13-,14+,15-/m1/s1
InChIKey:
OPFTUNCRGUEPRZ-QLFBSQMISA-N
Molecular scaffolds
Scaffold Graph/Node/Bond level:
C1CCCCC1
Scaffold Graph/Node level:
C1CCCCC1
Scaffold Graph level:
C1CCCCC1
Chemical classification
Kingdom:
Organic compounds
Super class:
Lipids and lipid-like molecules
Class:
Prenol lipids
Sub class:
Sesquiterpenoids
Synonymous chemical names:
beta-elemene
External chemical identifiers:
CID_6918391
;
CAS_515-13-9
;
CHEMSPIDER_5293588
;
ZINC_ZINC000014096289
;
Molport_MolPort-020-005-674
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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