NPs Basic Information
|
Name |
Xylarianin A
|
| Molecular Formula | C18H20O7 | |
| IUPAC Name* |
methyl2-(4-hydroxy-2-methoxy-6-methylphenoxy)-4,6-dimethoxybenzoate
|
|
| SMILES |
COC(=O)c1c(OC)cc(OC)cc1Oc1c(C)cc(O)cc1OC
|
|
| InChI |
InChI=1S/C18H20O7/c1-10-6-11(19)7-15(23-4)17(10)25-14-9-12(21-2)8-13(22-3)16(14)18(20)24-5/h6-9,19H,1-5H3
|
|
| InChIKey |
IZGBPVVKVWTHLW-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: | 348.35 | ALogp: | 3.3 |
| HBD: | 1 | HBA: | 7 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 83.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 25 | QED Weighted: | 0.788 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.906 | MDCK Permeability: | 0.00002890 |
| Pgp-inhibitor: | 0.019 | Pgp-substrate: | 0.021 |
| Human Intestinal Absorption (HIA): | 0.021 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.247 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.099 | Plasma Protein Binding (PPB): | 91.41% |
| Volume Distribution (VD): | 0.667 | Fu: | 12.66% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.947 | CYP1A2-substrate: | 0.951 |
| CYP2C19-inhibitor: | 0.848 | CYP2C19-substrate: | 0.81 |
| CYP2C9-inhibitor: | 0.525 | CYP2C9-substrate: | 0.929 |
| CYP2D6-inhibitor: | 0.54 | CYP2D6-substrate: | 0.926 |
| CYP3A4-inhibitor: | 0.855 | CYP3A4-substrate: | 0.549 |
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ADMET: Excretion
| Clearance (CL): | 10.801 | Half-life (T1/2): | 0.694 |
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ADMET: Toxicity
| hERG Blockers: | 0.019 | Human Hepatotoxicity (H-HT): | 0.06 |
| Drug-inuced Liver Injury (DILI): | 0.339 | AMES Toxicity: | 0.063 |
| Rat Oral Acute Toxicity: | 0.469 | Maximum Recommended Daily Dose: | 0.604 |
| Skin Sensitization: | 0.784 | Carcinogencity: | 0.026 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.608 |
| Respiratory Toxicity: | 0.7 |
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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 | ||
| ENC005935 |  |
0.805 | D09DHY |  |
0.358 | ||
| ENC005937 |  |
0.725 | D02LZB |  |
0.349 | ||
| ENC005936 |  |
0.659 | D06GCK |  |
0.343 | ||
| ENC002381 |  |
0.624 | D0A8FB |  |
0.339 | ||
| ENC006015 |  |
0.624 | D0NJ3V |  |
0.337 | ||
| ENC004638 |  |
0.579 | D01FFA |  |
0.327 | ||
| ENC001522 |  |
0.568 | D0AO5H |  |
0.313 | ||
| ENC004639 |  |
0.536 | D0Y7TS |  |
0.312 | ||
| ENC005938 |  |
0.517 | D0D4HN |  |
0.308 | ||
| ENC001490 |  |
0.517 | D0J4JM |  |
0.306 | ||