NPs Basic Information
|
Name |
Xylarianin B
|
| Molecular Formula | C12H10O5 | |
| IUPAC Name* |
methyl7-hydroxy-5-methyl-4-oxochromene-2-carboxylate
|
|
| SMILES |
COC(=O)c1cc(=O)c2c(C)cc(O)cc2o1
|
|
| InChI |
InChI=1S/C12H10O5/c1-6-3-7(13)4-9-11(6)8(14)5-10(17-9)12(15)16-2/h3-5,13H,1-2H3
|
|
| InChIKey |
SVCBOUZUXXCDNF-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: | 234.21 | ALogp: | 1.6 |
| HBD: | 1 | HBA: | 5 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 76.7 | Aromatic Rings: | 2 |
| Heavy Atoms: | 17 | QED Weighted: | 0.765 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.781 | MDCK Permeability: | 0.00001810 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.528 |
| Human Intestinal Absorption (HIA): | 0.027 | 20% Bioavailability (F20%): | 0.007 |
| 30% Bioavailability (F30%): | 0.96 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.156 | Plasma Protein Binding (PPB): | 82.04% |
| Volume Distribution (VD): | 0.783 | Fu: | 22.50% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.983 | CYP1A2-substrate: | 0.907 |
| CYP2C19-inhibitor: | 0.644 | CYP2C19-substrate: | 0.108 |
| CYP2C9-inhibitor: | 0.438 | CYP2C9-substrate: | 0.902 |
| CYP2D6-inhibitor: | 0.346 | CYP2D6-substrate: | 0.625 |
| CYP3A4-inhibitor: | 0.481 | CYP3A4-substrate: | 0.143 |
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ADMET: Excretion
| Clearance (CL): | 8.434 | Half-life (T1/2): | 0.897 |
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ADMET: Toxicity
| hERG Blockers: | 0.014 | Human Hepatotoxicity (H-HT): | 0.047 |
| Drug-inuced Liver Injury (DILI): | 0.451 | AMES Toxicity: | 0.167 |
| Rat Oral Acute Toxicity: | 0.022 | Maximum Recommended Daily Dose: | 0.543 |
| Skin Sensitization: | 0.28 | Carcinogencity: | 0.027 |
| Eye Corrosion: | 0.018 | Eye Irritation: | 0.947 |
| Respiratory Toxicity: | 0.351 |
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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 | ||
| ENC001617 |  |
0.647 | D04AIT |  |
0.333 | ||
| ENC001618 |  |
0.643 | D0O6KE |  |
0.330 | ||
| ENC003990 |  |
0.587 | D06GCK |  |
0.307 | ||
| ENC006074 |  |
0.579 | D0K8KX |  |
0.293 | ||
| ENC001620 |  |
0.559 | D0G4KG |  |
0.286 | ||
| ENC005306 |  |
0.559 | D0FA2O |  |
0.274 | ||
| ENC006070 |  |
0.559 | D06FVX |  |
0.266 | ||
| ENC005305 |  |
0.538 | D0G5UB |  |
0.262 | ||
| ENC006121 |  |
0.538 | D07MGA |  |
0.259 | ||
| ENC002462 |  |
0.493 | D06NSS |  |
0.248 | ||