NPs Basic Information
|
Name |
Fusarester D
|
| Molecular Formula | C16H24O4 | |
| IUPAC Name* |
2-[(4S,6S)-6-(hydroxymethyl)-4-methyloct-2-en-2-yl]-6-methoxypyran-4-one
|
|
| SMILES |
CC[C@@H](C[C@H](C)C=C(C)C1=CC(=O)C=C(O1)OC)CO
|
|
| InChI |
InChI=1S/C16H24O4/c1-5-13(10-17)7-11(2)6-12(3)15-8-14(18)9-16(19-4)20-15/h6,8-9,11,13,17H,5,7,10H2,1-4H3/t11-,13+/m1/s1
|
|
| InChIKey |
SYSUSPJXALIYLU-YPMHNXCESA-N
|
|
| Synonyms |
Fusarester D
|
|
| CAS | NA | |
| PubChem CID | 146682274 | |
| 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: | 280.36 | ALogp: | 3.0 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 55.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 20 | QED Weighted: | 0.823 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.724 | MDCK Permeability: | 0.00001990 |
| Pgp-inhibitor: | 0.05 | Pgp-substrate: | 0.016 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.243 |
| 30% Bioavailability (F30%): | 0.949 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.802 | Plasma Protein Binding (PPB): | 86.76% |
| Volume Distribution (VD): | 1.707 | Fu: | 12.50% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.653 | CYP1A2-substrate: | 0.897 |
| CYP2C19-inhibitor: | 0.393 | CYP2C19-substrate: | 0.83 |
| CYP2C9-inhibitor: | 0.418 | CYP2C9-substrate: | 0.419 |
| CYP2D6-inhibitor: | 0.098 | CYP2D6-substrate: | 0.517 |
| CYP3A4-inhibitor: | 0.318 | CYP3A4-substrate: | 0.426 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 7.228 | Half-life (T1/2): | 0.535 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.004 | Human Hepatotoxicity (H-HT): | 0.918 |
| Drug-inuced Liver Injury (DILI): | 0.697 | AMES Toxicity: | 0.059 |
| Rat Oral Acute Toxicity: | 0.054 | Maximum Recommended Daily Dose: | 0.337 |
| Skin Sensitization: | 0.142 | Carcinogencity: | 0.454 |
| Eye Corrosion: | 0.019 | Eye Irritation: | 0.143 |
| Respiratory Toxicity: | 0.664 |
——————————————————————————————————————————
*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 | ||
| ENC004037 |  |
0.750 | D06REO |  |
0.242 | ||
| ENC004894 |  |
0.742 | D0HD9K |  |
0.227 | ||
| ENC004038 |  |
0.522 | D0U5CE |  |
0.223 | ||
| ENC004630 |  |
0.457 | D03LGG |  |
0.223 | ||
| ENC004631 |  |
0.457 | D08VYV |  |
0.213 | ||
| ENC004632 |  |
0.457 | D0K4MH |  |
0.213 | ||
| ENC002477 |  |
0.391 | D0QD1G |  |
0.211 | ||
| ENC002656 |  |
0.373 | D09GYT |  |
0.205 | ||
| ENC004057 |  |
0.365 | D0L5FY |  |
0.204 | ||
| ENC002315 |  |
0.348 | D0DJ1B |  |
0.202 | ||