NPs Basic Information
|
Name |
xylaripyone A
|
| Molecular Formula | C11H12O7 | |
| IUPAC Name* |
3-(4-methoxy-3-methoxycarbonyl-6-oxopyran-2-yl)propanoicacid
|
|
| SMILES |
COC(=O)c1c(OC)cc(=O)oc1CCC(=O)O
|
|
| InChI |
InChI=1S/C11H12O7/c1-16-7-5-9(14)18-6(3-4-8(12)13)10(7)11(15)17-2/h5H,3-4H2,1-2H3,(H,12,13)
|
|
| InChIKey |
VVOLQKOBDQMSKM-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: |
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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: | 256.21 | ALogp: | 0.5 |
| HBD: | 1 | HBA: | 6 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 103.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 18 | QED Weighted: | 0.779 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.063 | MDCK Permeability: | 0.00034977 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.085 | 20% Bioavailability (F20%): | 0.21 |
| 30% Bioavailability (F30%): | 0.982 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.475 | Plasma Protein Binding (PPB): | 49.07% |
| Volume Distribution (VD): | 0.35 | Fu: | 34.48% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.058 | CYP1A2-substrate: | 0.844 |
| CYP2C19-inhibitor: | 0.028 | CYP2C19-substrate: | 0.058 |
| CYP2C9-inhibitor: | 0.015 | CYP2C9-substrate: | 0.835 |
| CYP2D6-inhibitor: | 0.031 | CYP2D6-substrate: | 0.186 |
| CYP3A4-inhibitor: | 0.009 | CYP3A4-substrate: | 0.061 |
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ADMET: Excretion
| Clearance (CL): | 9.09 | Half-life (T1/2): | 0.878 |
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ADMET: Toxicity
| hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.847 |
| Drug-inuced Liver Injury (DILI): | 0.96 | AMES Toxicity: | 0.024 |
| Rat Oral Acute Toxicity: | 0.009 | Maximum Recommended Daily Dose: | 0.095 |
| Skin Sensitization: | 0.127 | Carcinogencity: | 0.032 |
| Eye Corrosion: | 0.009 | Eye Irritation: | 0.2 |
| Respiratory Toxicity: | 0.058 |
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*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 | ||
| ENC004523 |  |
0.868 | D06TQZ |  |
0.269 | ||
| ENC004524 |  |
0.821 | D02XJY |  |
0.260 | ||
| ENC004525 |  |
0.768 | D06AAP |  |
0.256 | ||
| ENC004526 |  |
0.700 | D0E6OC |  |
0.250 | ||
| ENC004527 |  |
0.667 | D0G6VL |  |
0.250 | ||
| ENC004528 |  |
0.641 | D06TNL |  |
0.241 | ||
| ENC005636 |  |
0.469 | D0I5HV |  |
0.238 | ||
| ENC005954 |  |
0.467 | D06VNK |  |
0.236 | ||
| ENC002479 |  |
0.458 | D06FVX |  |
0.235 | ||
| ENC003263 |  |
0.443 | D05CKR |  |
0.231 | ||