NPs Basic Information
|
Name |
Bisabolenol
|
| Molecular Formula | C15H24O | |
| IUPAC Name* |
[(4S)-4-(6-methylhepta-1,5-dien-2-yl)cyclohexen-1-yl]methanol
|
|
| SMILES |
CC(=CCCC(=C)[C@H]1CCC(=CC1)CO)C
|
|
| InChI |
InChI=1S/C15H24O/c1-12(2)5-4-6-13(3)15-9-7-14(11-16)8-10-15/h5,7,15-16H,3-4,6,8-11H2,1-2H3/t15-/m1/s1
|
|
| InChIKey |
AWXTUFPUJSQYGO-OAHLLOKOSA-N
|
|
| Synonyms |
bisabolenol; beta-Bisabolenol
|
|
| CAS | NA | |
| PubChem CID | 91747530 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Species Source
| 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 |
NPs Biological Activity
| 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 |
NPs Physi-Chem Properties
| Molecular Weight: | 220.35 | ALogp: | 4.0 |
| HBD: | 1 | HBA: | 1 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 20.2 | Aromatic Rings: | 1 |
| Heavy Atoms: | 16 | QED Weighted: | 0.669 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.484 | MDCK Permeability: | 0.00000958 |
| Pgp-inhibitor: | 0.635 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.989 |
| 30% Bioavailability (F30%): | 0.996 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.9 | Plasma Protein Binding (PPB): | 92.64% |
| Volume Distribution (VD): | 2.747 | Fu: | 6.09% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.56 | CYP1A2-substrate: | 0.143 |
| CYP2C19-inhibitor: | 0.078 | CYP2C19-substrate: | 0.167 |
| CYP2C9-inhibitor: | 0.037 | CYP2C9-substrate: | 0.468 |
| CYP2D6-inhibitor: | 0.028 | CYP2D6-substrate: | 0.442 |
| CYP3A4-inhibitor: | 0.112 | CYP3A4-substrate: | 0.225 |
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ADMET: Excretion
| Clearance (CL): | 12.361 | Half-life (T1/2): | 0.383 |
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ADMET: Toxicity
| hERG Blockers: | 0.031 | Human Hepatotoxicity (H-HT): | 0.756 |
| Drug-inuced Liver Injury (DILI): | 0.089 | AMES Toxicity: | 0.009 |
| Rat Oral Acute Toxicity: | 0.02 | Maximum Recommended Daily Dose: | 0.892 |
| Skin Sensitization: | 0.729 | Carcinogencity: | 0.871 |
| Eye Corrosion: | 0.033 | Eye Irritation: | 0.891 |
| Respiratory Toxicity: | 0.823 |
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*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.
Similar Compounds*
Compounds similar to EMNPD with top10 similarity:
| Similar NPs | Similar Drugs | ||||||
|---|---|---|---|---|---|---|---|
| NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
| ENC001981 |  |
0.700 | D03VFL |  |
0.232 | ||
| ENC002339 |  |
0.630 | D0M1PQ |  |
0.228 | ||
| ENC000369 |  |
0.574 | D05XQE |  |
0.224 | ||
| ENC005926 |  |
0.552 | D0W6DG |  |
0.200 | ||
| ENC001641 |  |
0.393 | D0X7XG |  |
0.192 | ||
| ENC001455 |  |
0.381 | D0O1UZ |  |
0.189 | ||
| ENC001484 |  |
0.371 | D0S7WX |  |
0.188 | ||
| ENC000555 |  |
0.365 | D0ED7U |  |
0.186 | ||
| ENC001066 |  |
0.365 | D09XWD |  |
0.185 | ||
| ENC002276 |  |
0.339 | D0P4MT |  |
0.165 | ||