NPs Basic Information
|
Name |
4-Oxo-β-isodamascol
|
| Molecular Formula | C13H20O2 | |
| IUPAC Name* |
3-(1-hydroxy-2-methylprop-2-enyl)-2,4,4-trimethylcyclohex-2-en-1-one
|
|
| SMILES |
C=C(C)C(O)C1=C(C)C(=O)CCC1(C)C
|
|
| InChI |
InChI=1S/C13H20O2/c1-8(2)12(15)11-9(3)10(14)6-7-13(11,4)5/h12,15H,1,6-7H2,2-5H3
|
|
| InChIKey |
SLCFYYKEJSZUCI-UHFFFAOYSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 208.3 | ALogp: | 2.6 |
| HBD: | 1 | HBA: | 2 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 37.3 | Aromatic Rings: | 1 |
| Heavy Atoms: | 15 | QED Weighted: | 0.706 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.435 | MDCK Permeability: | 0.00003380 |
| Pgp-inhibitor: | 0.027 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.011 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.009 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.944 | Plasma Protein Binding (PPB): | 86.92% |
| Volume Distribution (VD): | 1.026 | Fu: | 15.77% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.078 | CYP1A2-substrate: | 0.453 |
| CYP2C19-inhibitor: | 0.105 | CYP2C19-substrate: | 0.907 |
| CYP2C9-inhibitor: | 0.067 | CYP2C9-substrate: | 0.261 |
| CYP2D6-inhibitor: | 0.05 | CYP2D6-substrate: | 0.312 |
| CYP3A4-inhibitor: | 0.205 | CYP3A4-substrate: | 0.406 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 5.944 | Half-life (T1/2): | 0.408 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.016 | Human Hepatotoxicity (H-HT): | 0.256 |
| Drug-inuced Liver Injury (DILI): | 0.358 | AMES Toxicity: | 0.02 |
| Rat Oral Acute Toxicity: | 0.799 | Maximum Recommended Daily Dose: | 0.352 |
| Skin Sensitization: | 0.267 | Carcinogencity: | 0.546 |
| Eye Corrosion: | 0.46 | Eye Irritation: | 0.419 |
| Respiratory Toxicity: | 0.965 |
——————————————————————————————————————————
*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 | ||
| ENC002195 |  |
0.339 | D0H6VY |  |
0.276 | ||
| ENC001425 |  |
0.316 | D0G3PI |  |
0.244 | ||
| ENC000476 |  |
0.311 | D00DKK |  |
0.244 | ||
| ENC001738 |  |
0.300 | D02DGU |  |
0.244 | ||
| ENC000328 |  |
0.288 | D0S7WX |  |
0.234 | ||
| ENC002941 |  |
0.288 | D04GJN |  |
0.233 | ||
| ENC001408 |  |
0.286 | D0N0RU |  |
0.227 | ||
| ENC002058 |  |
0.277 | D0H1QY |  |
0.218 | ||
| ENC002919 |  |
0.269 | D04ATM |  |
0.216 | ||
| ENC004209 |  |
0.269 | D0K7LU |  |
0.208 | ||