NPs Basic Information
|
Name |
Dothideopyrone A
|
| Molecular Formula | C14H22O5 | |
| IUPAC Name* |
6-[(1S)-1-hydroxyheptyl]-3-(hydroxymethyl)-4-methoxypyran-2-one
|
|
| SMILES |
CCCCCC[C@@H](C1=CC(=C(C(=O)O1)CO)OC)O
|
|
| InChI |
InChI=1S/C14H22O5/c1-3-4-5-6-7-11(16)13-8-12(18-2)10(9-15)14(17)19-13/h8,11,15-16H,3-7,9H2,1-2H3/t11-/m0/s1
|
|
| InChIKey |
OVYURHHSPZUZQE-NSHDSACASA-N
|
|
| Synonyms |
Dothideopyrone A
|
|
| CAS | NA | |
| PubChem CID | 25243204 | |
| 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: | 270.32 | ALogp: | 2.2 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 8 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 76.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 19 | QED Weighted: | 0.71 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.812 | MDCK Permeability: | 0.00004770 |
| Pgp-inhibitor: | 0.048 | Pgp-substrate: | 0.287 |
| Human Intestinal Absorption (HIA): | 0.029 | 20% Bioavailability (F20%): | 0.017 |
| 30% Bioavailability (F30%): | 0.363 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.868 | Plasma Protein Binding (PPB): | 75.39% |
| Volume Distribution (VD): | 0.703 | Fu: | 26.26% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.494 | CYP1A2-substrate: | 0.941 |
| CYP2C19-inhibitor: | 0.178 | CYP2C19-substrate: | 0.653 |
| CYP2C9-inhibitor: | 0.134 | CYP2C9-substrate: | 0.843 |
| CYP2D6-inhibitor: | 0.007 | CYP2D6-substrate: | 0.699 |
| CYP3A4-inhibitor: | 0.023 | CYP3A4-substrate: | 0.166 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 6.819 | Half-life (T1/2): | 0.881 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.013 | Human Hepatotoxicity (H-HT): | 0.301 |
| Drug-inuced Liver Injury (DILI): | 0.388 | AMES Toxicity: | 0.03 |
| Rat Oral Acute Toxicity: | 0.074 | Maximum Recommended Daily Dose: | 0.06 |
| Skin Sensitization: | 0.188 | Carcinogencity: | 0.042 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.148 |
| Respiratory Toxicity: | 0.054 |
——————————————————————————————————————————
*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 | ||
| ENC002550 |  |
0.783 | D02MLW |  |
0.265 | ||
| ENC003311 |  |
0.733 | D01WUA |  |
0.248 | ||
| ENC002548 |  |
0.588 | D0L7AS |  |
0.248 | ||
| ENC003466 |  |
0.508 | D0I4DQ |  |
0.247 | ||
| ENC005637 |  |
0.485 | D0MM8N |  |
0.242 | ||
| ENC001982 |  |
0.484 | D03LGG |  |
0.242 | ||
| ENC003693 |  |
0.477 | D0U5CE |  |
0.242 | ||
| ENC005564 |  |
0.476 | D06FEA |  |
0.235 | ||
| ENC002551 |  |
0.449 | D0V0IX |  |
0.232 | ||
| ENC004051 |  |
0.441 | D02XJY |  |
0.232 | ||