NPs Basic Information
|
Name |
Eschscholin B
|
| Molecular Formula | C17H32O2 | |
| IUPAC Name* |
3,3,13,14-tetramethyl-oxacyclotetradecan-4-one
|
|
| SMILES |
CC1CCCCCCCCC(=O)C(C)(C)COC1C
|
|
| InChI |
InChI=1S/C17H32O2/c1-14-11-9-7-5-6-8-10-12-16(18)17(3,4)13-19-15(14)2/h14-15H,5-13H2,1-4H3/t14-,15+/m0/s1
|
|
| InChIKey |
IUAKGCKVGJKYIV-LSDHHAIUSA-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: | 268.44 | ALogp: | 4.8 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 26.3 | Aromatic Rings: | 1 |
| Heavy Atoms: | 19 | QED Weighted: | 0.605 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.728 | MDCK Permeability: | 0.00001170 |
| Pgp-inhibitor: | 0.664 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.996 |
| 30% Bioavailability (F30%): | 0.961 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.79 | Plasma Protein Binding (PPB): | 94.95% |
| Volume Distribution (VD): | 1.178 | Fu: | 3.12% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.153 | CYP1A2-substrate: | 0.822 |
| CYP2C19-inhibitor: | 0.286 | CYP2C19-substrate: | 0.883 |
| CYP2C9-inhibitor: | 0.268 | CYP2C9-substrate: | 0.824 |
| CYP2D6-inhibitor: | 0.007 | CYP2D6-substrate: | 0.17 |
| CYP3A4-inhibitor: | 0.148 | CYP3A4-substrate: | 0.221 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 6.792 | Half-life (T1/2): | 0.489 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.015 | Human Hepatotoxicity (H-HT): | 0.263 |
| Drug-inuced Liver Injury (DILI): | 0.337 | AMES Toxicity: | 0.072 |
| Rat Oral Acute Toxicity: | 0.1 | Maximum Recommended Daily Dose: | 0.059 |
| Skin Sensitization: | 0.192 | Carcinogencity: | 0.089 |
| Eye Corrosion: | 0.025 | Eye Irritation: | 0.496 |
| Respiratory Toxicity: | 0.939 |
——————————————————————————————————————————
*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 | ||
| ENC004755 |  |
0.367 | D07XJM |  |
0.264 | ||
| ENC001527 |  |
0.357 | D0M1VC |  |
0.242 | ||
| ENC001017 |  |
0.325 | D0U3GL |  |
0.242 | ||
| ENC005004 |  |
0.321 | D08VSI |  |
0.237 | ||
| ENC005005 |  |
0.321 | D0K0EK |  |
0.233 | ||
| ENC002298 |  |
0.321 | D04DJN |  |
0.233 | ||
| ENC002297 |  |
0.317 | D00SBN |  |
0.231 | ||
| ENC005003 |  |
0.317 | D0S5NG |  |
0.230 | ||
| ENC003728 |  |
0.314 | D0Z1XD |  |
0.228 | ||
| ENC000170 |  |
0.313 | D0H1QY |  |
0.227 | ||