NPs Basic Information
|
Name |
Xylarolide A
|
| Molecular Formula | C22H28O7 | |
| IUPAC Name* |
2-(4,5-dihydroxy-10-oxo-2-propyl-2,3,4,5-tetrahydrooxecin-3-yl)propyl4-hydroxybenzoate
|
|
| SMILES |
CCCC1OC(=O)C=CC=CC(O)C(O)C1C(C)COC(=O)c1ccc(O)cc1
|
|
| InChI |
InChI=1S/C22H28O7/c1-3-6-18-20(21(26)17(24)7-4-5-8-19(25)29-18)14(2)13-28-22(27)15-9-11-16(23)12-10-15/h4-5,7-12,14,17-18,20-21,23-24,26H,3,6,13H2,1-2H3/b7-4+,8-5-/t14-,17+,18-,20?,21-/m1/s1
|
|
| InChIKey |
PDHKSNNRJJEEIM-BLMILVTQSA-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: | 404.46 | ALogp: | 2.4 |
| HBD: | 3 | HBA: | 7 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 113.3 | Aromatic Rings: | 2 |
| Heavy Atoms: | 29 | QED Weighted: | 0.624 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.805 | MDCK Permeability: | 0.00004620 |
| Pgp-inhibitor: | 0.913 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.015 | 20% Bioavailability (F20%): | 0.342 |
| 30% Bioavailability (F30%): | 0.984 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.115 | Plasma Protein Binding (PPB): | 97.47% |
| Volume Distribution (VD): | 0.342 | Fu: | 1.32% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.178 | CYP1A2-substrate: | 0.123 |
| CYP2C19-inhibitor: | 0.833 | CYP2C19-substrate: | 0.091 |
| CYP2C9-inhibitor: | 0.741 | CYP2C9-substrate: | 0.945 |
| CYP2D6-inhibitor: | 0.076 | CYP2D6-substrate: | 0.213 |
| CYP3A4-inhibitor: | 0.849 | CYP3A4-substrate: | 0.226 |
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ADMET: Excretion
| Clearance (CL): | 13.859 | Half-life (T1/2): | 0.917 |
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ADMET: Toxicity
| hERG Blockers: | 0.12 | Human Hepatotoxicity (H-HT): | 0.091 |
| Drug-inuced Liver Injury (DILI): | 0.518 | AMES Toxicity: | 0.017 |
| Rat Oral Acute Toxicity: | 0.518 | Maximum Recommended Daily Dose: | 0.03 |
| Skin Sensitization: | 0.676 | Carcinogencity: | 0.233 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.278 |
| Respiratory Toxicity: | 0.017 |
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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 | ||
| ENC005864 |  |
0.378 | D0Y2NE |  |
0.295 | ||
| ENC005863 |  |
0.337 | D06ZPS |  |
0.276 | ||
| ENC002454 |  |
0.311 | D0TZ1G |  |
0.270 | ||
| ENC000195 |  |
0.310 | D0Q8ZX |  |
0.270 | ||
| ENC005412 |  |
0.303 | D08HQK |  |
0.267 | ||
| ENC005615 |  |
0.296 | D09ZQN |  |
0.259 | ||
| ENC005413 |  |
0.295 | D01TNW |  |
0.254 | ||
| ENC005616 |  |
0.292 | D00LFB |  |
0.252 | ||
| ENC005812 |  |
0.287 | D0A5LH |  |
0.248 | ||
| ENC005811 |  |
0.287 | D0F6EO |  |
0.246 | ||