NPs Basic Information
|
Name |
xylaripyone B
|
| Molecular Formula | C12H14O7 | |
| IUPAC Name* |
4-(4-methoxy-3-methoxycarbonyl-6-oxopyran-2-yl)butanoicacid
|
|
| SMILES |
COC(=O)c1c(OC)cc(=O)oc1CCCC(=O)O
|
|
| InChI |
InChI=1S/C12H14O7/c1-17-8-6-10(15)19-7(4-3-5-9(13)14)11(8)12(16)18-2/h6H,3-5H2,1-2H3,(H,13,14)
|
|
| InChIKey |
SAUGKEFMFKDDNF-UHFFFAOYSA-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: | 270.24 | ALogp: | 0.8 |
| HBD: | 1 | HBA: | 6 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 103.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 19 | QED Weighted: | 0.776 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.042 | MDCK Permeability: | 0.00023860 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.048 | 20% Bioavailability (F20%): | 0.147 |
| 30% Bioavailability (F30%): | 0.959 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.39 | Plasma Protein Binding (PPB): | 58.12% |
| Volume Distribution (VD): | 0.335 | Fu: | 27.89% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.076 | CYP1A2-substrate: | 0.877 |
| CYP2C19-inhibitor: | 0.031 | CYP2C19-substrate: | 0.059 |
| CYP2C9-inhibitor: | 0.023 | CYP2C9-substrate: | 0.88 |
| CYP2D6-inhibitor: | 0.03 | CYP2D6-substrate: | 0.208 |
| CYP3A4-inhibitor: | 0.009 | CYP3A4-substrate: | 0.057 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 8.981 | Half-life (T1/2): | 0.876 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.006 | Human Hepatotoxicity (H-HT): | 0.828 |
| Drug-inuced Liver Injury (DILI): | 0.96 | AMES Toxicity: | 0.021 |
| Rat Oral Acute Toxicity: | 0.008 | Maximum Recommended Daily Dose: | 0.106 |
| Skin Sensitization: | 0.132 | Carcinogencity: | 0.032 |
| Eye Corrosion: | 0.007 | Eye Irritation: | 0.187 |
| Respiratory Toxicity: | 0.062 |
——————————————————————————————————————————
*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 | ||
| ENC004524 |  |
0.909 | D06TQZ |  |
0.260 | ||
| ENC004522 |  |
0.868 | D0G6VL |  |
0.255 | ||
| ENC004526 |  |
0.780 | D02XJY |  |
0.250 | ||
| ENC004527 |  |
0.714 | D0E6OC |  |
0.242 | ||
| ENC004525 |  |
0.700 | D06FVX |  |
0.240 | ||
| ENC004528 |  |
0.688 | D01CYA |  |
0.237 | ||
| ENC005636 |  |
0.540 | D0Y7ZD |  |
0.233 | ||
| ENC005633 |  |
0.457 | D0EP8X |  |
0.232 | ||
| ENC005635 |  |
0.451 | D06TNL |  |
0.232 | ||
| ENC005954 |  |
0.444 | D06AAP |  |
0.232 | ||