NPs Basic Information
|
Name |
epi-alpha-Bisabolol, acetate
|
| Molecular Formula | C17H28O2 | |
| IUPAC Name* |
[(2R)-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl] acetate
|
|
| SMILES |
CC1=CC[C@@H](CC1)[C@@](C)(CCC=C(C)C)OC(=O)C
|
|
| InChI |
InChI=1S/C17H28O2/c1-13(2)7-6-12-17(5,19-15(4)18)16-10-8-14(3)9-11-16/h7-8,16H,6,9-12H2,1-5H3/t16-,17+/m0/s1
|
|
| InChIKey |
RQYNNIWGGJJGDH-DLBZAZTESA-N
|
|
| Synonyms |
epi-.alpha.-Bisabolol, acetate; SCHEMBL4279285
|
|
| CAS | NA | |
| PubChem CID | 6427497 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 264.4 | ALogp: | 4.4 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 26.3 | Aromatic Rings: | 1 |
| Heavy Atoms: | 19 | QED Weighted: | 0.503 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.551 | MDCK Permeability: | 0.00002230 |
| Pgp-inhibitor: | 0.384 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.922 |
| 30% Bioavailability (F30%): | 0.643 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.195 | Plasma Protein Binding (PPB): | 95.61% |
| Volume Distribution (VD): | 2.799 | Fu: | 5.01% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.802 | CYP1A2-substrate: | 0.142 |
| CYP2C19-inhibitor: | 0.4 | CYP2C19-substrate: | 0.772 |
| CYP2C9-inhibitor: | 0.338 | CYP2C9-substrate: | 0.503 |
| CYP2D6-inhibitor: | 0.054 | CYP2D6-substrate: | 0.12 |
| CYP3A4-inhibitor: | 0.233 | CYP3A4-substrate: | 0.23 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 6.569 | Half-life (T1/2): | 0.222 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.018 | Human Hepatotoxicity (H-HT): | 0.937 |
| Drug-inuced Liver Injury (DILI): | 0.256 | AMES Toxicity: | 0.002 |
| Rat Oral Acute Toxicity: | 0.004 | Maximum Recommended Daily Dose: | 0.026 |
| Skin Sensitization: | 0.95 | Carcinogencity: | 0.17 |
| Eye Corrosion: | 0.706 | Eye Irritation: | 0.971 |
| Respiratory Toxicity: | 0.032 |
——————————————————————————————————————————
*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 | ||
| ENC001455 |  |
0.649 | D0M1PQ |  |
0.242 | ||
| ENC001981 |  |
0.484 | D0X7XG |  |
0.230 | ||
| ENC005926 |  |
0.470 | D03VFL |  |
0.217 | ||
| ENC001641 |  |
0.460 | D0FM2P |  |
0.217 | ||
| ENC000287 |  |
0.450 | D09XWD |  |
0.208 | ||
| ENC001484 |  |
0.415 | D0V2JK |  |
0.202 | ||
| ENC000511 |  |
0.404 | D0S7WX |  |
0.200 | ||
| ENC000145 |  |
0.373 | D0W6DG |  |
0.198 | ||
| ENC002339 |  |
0.357 | D00DKK |  |
0.196 | ||
| ENC003782 |  |
0.347 | D02DGU |  |
0.196 | ||