NPs Basic Information
|
Name |
xylariahgin E
|
| Molecular Formula | C13H18O5 | |
| IUPAC Name* |
methyl2-(4-hexyl-2,5-dioxofuran-3-yl)acetate
|
|
| SMILES |
CCCCCCC1=C(CC(=O)OC)C(=O)OC1=O
|
|
| InChI |
InChI=1S/C13H18O5/c1-3-4-5-6-7-9-10(8-11(14)17-2)13(16)18-12(9)15/h3-8H2,1-2H3
|
|
| InChIKey |
VBACWXDMVNEMRN-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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|
|---|
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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: | 254.28 | ALogp: | 1.9 |
| HBD: | 0 | HBA: | 5 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 69.7 | Aromatic Rings: | 1 |
| Heavy Atoms: | 18 | QED Weighted: | 0.396 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.143 | MDCK Permeability: | 0.00002940 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.022 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.974 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.445 | Plasma Protein Binding (PPB): | 95.63% |
| Volume Distribution (VD): | 0.66 | Fu: | 11.32% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.026 | CYP1A2-substrate: | 0.413 |
| CYP2C19-inhibitor: | 0.017 | CYP2C19-substrate: | 0.065 |
| CYP2C9-inhibitor: | 0.05 | CYP2C9-substrate: | 0.895 |
| CYP2D6-inhibitor: | 0.009 | CYP2D6-substrate: | 0.264 |
| CYP3A4-inhibitor: | 0.02 | CYP3A4-substrate: | 0.092 |
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ADMET: Excretion
| Clearance (CL): | 13.235 | Half-life (T1/2): | 0.935 |
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ADMET: Toxicity
| hERG Blockers: | 0.001 | Human Hepatotoxicity (H-HT): | 0.095 |
| Drug-inuced Liver Injury (DILI): | 0.098 | AMES Toxicity: | 0.009 |
| Rat Oral Acute Toxicity: | 0.11 | Maximum Recommended Daily Dose: | 0.011 |
| Skin Sensitization: | 0.493 | Carcinogencity: | 0.816 |
| Eye Corrosion: | 0.075 | Eye Irritation: | 0.096 |
| Respiratory Toxicity: | 0.606 |
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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 | ||
| ENC000253 |  |
0.436 | D0AY9Q |  |
0.300 | ||
| ENC000249 |  |
0.393 | D0MM8N |  |
0.292 | ||
| ENC000235 |  |
0.377 | D03ZJE |  |
0.271 | ||
| ENC005635 |  |
0.365 | D09ANG |  |
0.268 | ||
| ENC000260 |  |
0.358 | D0UU9Y |  |
0.267 | ||
| ENC001195 |  |
0.355 | D0ZI4H |  |
0.255 | ||
| ENC000495 |  |
0.343 | D0O3AB |  |
0.254 | ||
| ENC000645 |  |
0.333 | D00HCQ |  |
0.232 | ||
| ENC000454 |  |
0.333 | D05ATI |  |
0.231 | ||
| ENC003311 |  |
0.329 | D0E9WO |  |
0.229 | ||