NPs Basic Information
|
Name |
xylaripyone F
|
| Molecular Formula | C14H18O7 | |
| IUPAC Name* |
methyl4-methoxy-2-(5-methoxy-5-oxopentyl)-6-oxopyran-3-carboxylate
|
|
| SMILES |
COC(=O)CCCCc1oc(=O)cc(OC)c1C(=O)OC
|
|
| InChI |
InChI=1S/C14H18O7/c1-18-10-8-12(16)21-9(13(10)14(17)20-3)6-4-5-7-11(15)19-2/h8H,4-7H2,1-3H3
|
|
| InChIKey |
YHURHIWGYOPRRR-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: | 298.29 | ALogp: | 1.3 |
| HBD: | 0 | HBA: | 7 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 92.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 21 | QED Weighted: | 0.56 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.617 | MDCK Permeability: | 0.00008470 |
| Pgp-inhibitor: | 0.04 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.009 | 20% Bioavailability (F20%): | 0.026 |
| 30% Bioavailability (F30%): | 0.981 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.927 | Plasma Protein Binding (PPB): | 51.13% |
| Volume Distribution (VD): | 0.74 | Fu: | 37.74% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.962 | CYP1A2-substrate: | 0.937 |
| CYP2C19-inhibitor: | 0.827 | CYP2C19-substrate: | 0.291 |
| CYP2C9-inhibitor: | 0.384 | CYP2C9-substrate: | 0.798 |
| CYP2D6-inhibitor: | 0.052 | CYP2D6-substrate: | 0.489 |
| CYP3A4-inhibitor: | 0.2 | CYP3A4-substrate: | 0.192 |
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ADMET: Excretion
| Clearance (CL): | 10.104 | Half-life (T1/2): | 0.879 |
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ADMET: Toxicity
| hERG Blockers: | 0.011 | Human Hepatotoxicity (H-HT): | 0.797 |
| Drug-inuced Liver Injury (DILI): | 0.915 | AMES Toxicity: | 0.031 |
| Rat Oral Acute Toxicity: | 0.01 | Maximum Recommended Daily Dose: | 0.133 |
| Skin Sensitization: | 0.198 | Carcinogencity: | 0.027 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.151 |
| Respiratory Toxicity: | 0.09 |
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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 | ||
| ENC004526 |  |
0.914 | D0OL6O |  |
0.258 | ||
| ENC004525 |  |
0.831 | D0U5CE |  |
0.255 | ||
| ENC004524 |  |
0.790 | D03LGG |  |
0.255 | ||
| ENC004528 |  |
0.754 | D0ZI4H |  |
0.248 | ||
| ENC004523 |  |
0.714 | D09QEI |  |
0.247 | ||
| ENC004522 |  |
0.667 | D09ELP |  |
0.243 | ||
| ENC005633 |  |
0.500 | D0VU8Q |  |
0.241 | ||
| ENC005635 |  |
0.493 | D0G6VL |  |
0.241 | ||
| ENC005636 |  |
0.471 | D03XTC |  |
0.237 | ||
| ENC005277 |  |
0.439 | D05PHH |  |
0.235 | ||