NPs Basic Information
|
Name |
xylariahgin B
|
| Molecular Formula | C11H14O5 | |
| IUPAC Name* |
2-ethyl-4-hydroxy-4-(2-oxopyran-4-yl)butanoicacid
|
|
| SMILES |
CCC(CC(O)c1ccoc(=O)c1)C(=O)O
|
|
| InChI |
InChI=1S/C11H14O5/c1-2-7(11(14)15)5-9(12)8-3-4-16-10(13)6-8/h3-4,6-7,9,12H,2,5H2,1H3,(H,14,15)/t7-,9-/m1/s1
|
|
| InChIKey |
RERBHOPNELBYHM-VXNVDRBHSA-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: | 226.23 | ALogp: | 1.2 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 87.7 | Aromatic Rings: | 1 |
| Heavy Atoms: | 16 | QED Weighted: | 0.796 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.203 | MDCK Permeability: | 0.00060643 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.898 |
| Human Intestinal Absorption (HIA): | 0.409 | 20% Bioavailability (F20%): | 0.16 |
| 30% Bioavailability (F30%): | 0.994 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.267 | Plasma Protein Binding (PPB): | 67.52% |
| Volume Distribution (VD): | 0.244 | Fu: | 23.70% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.02 | CYP1A2-substrate: | 0.098 |
| CYP2C19-inhibitor: | 0.028 | CYP2C19-substrate: | 0.057 |
| CYP2C9-inhibitor: | 0.011 | CYP2C9-substrate: | 0.947 |
| CYP2D6-inhibitor: | 0.034 | CYP2D6-substrate: | 0.151 |
| CYP3A4-inhibitor: | 0.009 | CYP3A4-substrate: | 0.068 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 7.621 | Half-life (T1/2): | 0.829 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.024 | Human Hepatotoxicity (H-HT): | 0.163 |
| Drug-inuced Liver Injury (DILI): | 0.053 | AMES Toxicity: | 0.008 |
| Rat Oral Acute Toxicity: | 0.136 | Maximum Recommended Daily Dose: | 0.293 |
| Skin Sensitization: | 0.176 | Carcinogencity: | 0.56 |
| Eye Corrosion: | 0.021 | Eye Irritation: | 0.595 |
| Respiratory Toxicity: | 0.619 |
——————————————————————————————————————————
*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 | ||
| ENC005452 |  |
0.745 | D0I3RO |  |
0.281 | ||
| ENC003984 |  |
0.323 | D0A5JP |  |
0.279 | ||
| ENC005860 |  |
0.323 | D0O6IU |  |
0.267 | ||
| ENC003983 |  |
0.323 | D04PHC |  |
0.258 | ||
| ENC000890 |  |
0.315 | D0I8FI |  |
0.258 | ||
| ENC005450 |  |
0.308 | D0R1QE |  |
0.258 | ||
| ENC006123 |  |
0.290 | D07MOX |  |
0.250 | ||
| ENC004766 |  |
0.279 | D08HVR |  |
0.250 | ||
| ENC000306 |  |
0.278 | D0RA5Q |  |
0.244 | ||
| ENC005253 |  |
0.277 | D08HUC |  |
0.239 | ||