NPs Basic Information
|
Name |
xylariahgin C
|
| Molecular Formula | C12H16O5 | |
| IUPAC Name* |
methyl2-ethyl-4-hydroxy-4-(2-oxopyran-4-yl)butanoate
|
|
| SMILES |
CCC(CC(O)c1ccoc(=O)c1)C(=O)OC
|
|
| InChI |
InChI=1S/C12H16O5/c1-3-8(12(15)16-2)6-10(13)9-4-5-17-11(14)7-9/h4-5,7-8,10,13H,3,6H2,1-2H3/t8-,10-/m1/s1
|
|
| InChIKey |
LCKQEIINCJLKRI-PSASIEDQSA-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: | 240.25 | ALogp: | 1.3 |
| HBD: | 1 | HBA: | 5 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 76.7 | Aromatic Rings: | 1 |
| Heavy Atoms: | 17 | QED Weighted: | 0.793 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.598 | MDCK Permeability: | 0.00011995 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.286 |
| Human Intestinal Absorption (HIA): | 0.045 | 20% Bioavailability (F20%): | 0.017 |
| 30% Bioavailability (F30%): | 0.959 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.877 | Plasma Protein Binding (PPB): | 46.76% |
| Volume Distribution (VD): | 0.64 | Fu: | 64.14% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.133 | CYP1A2-substrate: | 0.591 |
| CYP2C19-inhibitor: | 0.181 | CYP2C19-substrate: | 0.314 |
| CYP2C9-inhibitor: | 0.062 | CYP2C9-substrate: | 0.478 |
| CYP2D6-inhibitor: | 0.017 | CYP2D6-substrate: | 0.264 |
| CYP3A4-inhibitor: | 0.027 | CYP3A4-substrate: | 0.481 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 9.663 | Half-life (T1/2): | 0.81 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.057 | Human Hepatotoxicity (H-HT): | 0.247 |
| Drug-inuced Liver Injury (DILI): | 0.096 | AMES Toxicity: | 0.012 |
| Rat Oral Acute Toxicity: | 0.149 | Maximum Recommended Daily Dose: | 0.654 |
| Skin Sensitization: | 0.202 | Carcinogencity: | 0.381 |
| Eye Corrosion: | 0.012 | Eye Irritation: | 0.258 |
| Respiratory Toxicity: | 0.753 |
——————————————————————————————————————————
*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 | ||
| ENC005451 |  |
0.745 | D0U0OT |  |
0.284 | ||
| ENC005860 |  |
0.348 | D02XJY |  |
0.267 | ||
| ENC000833 |  |
0.316 | D0I8FI |  |
0.246 | ||
| ENC003984 |  |
0.309 | D03XTC |  |
0.238 | ||
| ENC003983 |  |
0.309 | D0K4MH |  |
0.236 | ||
| ENC001982 |  |
0.303 | D06REO |  |
0.235 | ||
| ENC005564 |  |
0.299 | D0O6IU |  |
0.234 | ||
| ENC001413 |  |
0.297 | D0HD9K |  |
0.233 | ||
| ENC004221 |  |
0.295 | D01JFT |  |
0.233 | ||
| ENC005450 |  |
0.294 | D0K5CB |  |
0.230 | ||