![]() |
Name |
beta-Elemene
|
Molecular Formula | C15H24 | |
IUPAC Name* |
(1S,2S,4R)-1-ethenyl-1-methyl-2,4-bis(prop-1-en-2-yl)cyclohexane
|
|
SMILES |
CC(=C)[C@@H]1CC[C@@]([C@@H](C1)C(=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
|
|
Synonyms |
BETA-ELEMENE; 515-13-9; (-)-beta-Elemene; beta-Elemen; Levo-beta-elemene; Elemene; (1S,2S,4R)-1-methyl-2,4-di(prop-1-en-2-yl)-1-vinylcyclohexane; 2,4-Diisopropenyl-1-methyl-1-vinylcyclohexane; b-elemene; Levo-b-elemene; (-)-b-Elemene; CHEBI:62855; 2QG8CX6LXD; 33880-83-0; (1S,2S,4R)-1-ethenyl-1-methyl-2,4-bis(prop-1-en-2-yl)cyclohexane; Cyclohexane, 1-ethenyl-1-methyl-2,4-bis(1-methylethenyl)-, (1S,2S,4R)-; (1S,2S,4R)-2,4-diisopropenyl-1-methyl-1-vinylcyclohexane; (1S,2S,4R)-(-)-1-methyl-1-vinyl-2,4-diisopropenylcyclohexane; (1S,2S,4R)-1-ethenyl-1-methyl-2,4-di(prop-1-en-2-yl)cyclohexane; .beta.-Elemene; (-)-.beta.-Elemene; beta-Elemene, (-)-; UNII-2QG8CX6LXD; b-Elemen; E- .beta.-Elemene; (+/-)-beta-Elemene; Beta elemene [WHO-DD]; Epitope ID:153551; Levo-b-elemene(-)-b-Elemene; CHEMBL448502; ELEMENE, (-)-BETA-; DTXSID40865690; DTXSID60881211; SDP-111; ELEMENE, (-)-.BETA.-; s6957; ZINC14096289; AKOS028108977; (-)-beta-Elemene, analytical standard; Cyclohexane, 1-ethenyl-1-methyl-2,4-bis(1-methylethenyl)-, (1S-(1-alpha,2-beta,4-beta))-; AS-82909; HY-107324; CS-0028143; C17094; E79113; EN300-1709739; 880E830; Q27132237; 1-ethenyl-1-methyl-2,4-bis(1-methylethenyl)-cyclohexane; Cyclohexane, 2,4-diisopropenyl-1-methyl-1-vinyl-, (1S,2S,4R)-
|
|
CAS | 33880-83-0 | |
PubChem CID | 6918391 | |
ChEMBL ID | CHEMBL448502 |
Chemical Classification: |
|
|
---|
Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
---|---|---|---|---|---|---|---|---|
Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
Molecular Weight: | 204.35 | ALogp: | 6.1 |
HBD: | 0 | HBA: | 0 |
Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 0.0 | Aromatic Rings: | 1 |
Heavy Atoms: | 15 | QED Weighted: | 0.556 |
Caco-2 Permeability: | -4.54 | MDCK Permeability: | 0.00002180 |
Pgp-inhibitor: | 0.81 | Pgp-substrate: | 0.001 |
Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.879 |
30% Bioavailability (F30%): | 0.014 |
Blood-Brain-Barrier Penetration (BBB): | 0.098 | Plasma Protein Binding (PPB): | 85.46% |
Volume Distribution (VD): | 2.36 | Fu: | 12.89% |
CYP1A2-inhibitor: | 0.226 | CYP1A2-substrate: | 0.489 |
CYP2C19-inhibitor: | 0.273 | CYP2C19-substrate: | 0.914 |
CYP2C9-inhibitor: | 0.115 | CYP2C9-substrate: | 0.338 |
CYP2D6-inhibitor: | 0.207 | CYP2D6-substrate: | 0.717 |
CYP3A4-inhibitor: | 0.897 | CYP3A4-substrate: | 0.363 |
Clearance (CL): | 6.787 | Half-life (T1/2): | 0.086 |
hERG Blockers: | 0.042 | Human Hepatotoxicity (H-HT): | 0.173 |
Drug-inuced Liver Injury (DILI): | 0.047 | AMES Toxicity: | 0.006 |
Rat Oral Acute Toxicity: | 0.086 | Maximum Recommended Daily Dose: | 0.859 |
Skin Sensitization: | 0.225 | Carcinogencity: | 0.515 |
Eye Corrosion: | 0.988 | Eye Irritation: | 0.981 |
Respiratory Toxicity: | 0.216 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC001925 | ![]() |
1.000 | D0V8HA | ![]() |
0.203 | ||
ENC002272 | ![]() |
0.400 | D0H1QY | ![]() |
0.193 | ||
ENC001836 | ![]() |
0.379 | D00VZZ | ![]() |
0.184 | ||
ENC001079 | ![]() |
0.379 | D07QKN | ![]() |
0.183 | ||
ENC000332 | ![]() |
0.379 | D0W6DG | ![]() |
0.183 | ||
ENC002073 | ![]() |
0.379 | D04SFH | ![]() |
0.176 | ||
ENC002051 | ![]() |
0.355 | D04CSZ | ![]() |
0.172 | ||
ENC005497 | ![]() |
0.355 | D0S7WX | ![]() |
0.171 | ||
ENC002124 | ![]() |
0.355 | D0F1UL | ![]() |
0.170 | ||
ENC005066 | ![]() |
0.355 | D0B4RU | ![]() |
0.170 |