NPs Basic Information
|
Name |
Asperfuran A
|
| Molecular Formula | C10H12O4 | |
| IUPAC Name* |
methyl 5-[(E)-4-hydroxybut-2-en-2-yl]furan-2-carboxylate
|
|
| SMILES |
C/C(=C\CO)/C1=CC=C(O1)C(=O)OC
|
|
| InChI |
InChI=1S/C10H12O4/c1-7(5-6-11)8-3-4-9(14-8)10(12)13-2/h3-5,11H,6H2,1-2H3/b7-5+
|
|
| InChIKey |
XYNGOGUZBXETOQ-FNORWQNLSA-N
|
|
| Synonyms |
Asperfuran A
|
|
| CAS | NA | |
| PubChem CID | 156582409 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
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: | 196.2 | ALogp: | 1.6 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 59.7 | Aromatic Rings: | 1 |
| Heavy Atoms: | 14 | QED Weighted: | 0.751 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.623 | MDCK Permeability: | 0.00001830 |
| Pgp-inhibitor: | 0.092 | Pgp-substrate: | 0.013 |
| Human Intestinal Absorption (HIA): | 0.012 | 20% Bioavailability (F20%): | 0.018 |
| 30% Bioavailability (F30%): | 0.991 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.31 | Plasma Protein Binding (PPB): | 60.86% |
| Volume Distribution (VD): | 1.264 | Fu: | 53.09% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.966 | CYP1A2-substrate: | 0.866 |
| CYP2C19-inhibitor: | 0.59 | CYP2C19-substrate: | 0.153 |
| CYP2C9-inhibitor: | 0.197 | CYP2C9-substrate: | 0.491 |
| CYP2D6-inhibitor: | 0.018 | CYP2D6-substrate: | 0.219 |
| CYP3A4-inhibitor: | 0.035 | CYP3A4-substrate: | 0.271 |
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ADMET: Excretion
| Clearance (CL): | 9.049 | Half-life (T1/2): | 0.885 |
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ADMET: Toxicity
| hERG Blockers: | 0.013 | Human Hepatotoxicity (H-HT): | 0.071 |
| Drug-inuced Liver Injury (DILI): | 0.615 | AMES Toxicity: | 0.071 |
| Rat Oral Acute Toxicity: | 0.323 | Maximum Recommended Daily Dose: | 0.054 |
| Skin Sensitization: | 0.177 | Carcinogencity: | 0.872 |
| Eye Corrosion: | 0.021 | Eye Irritation: | 0.959 |
| Respiratory Toxicity: | 0.325 |
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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 | ||
| ENC002656 |  |
0.462 | D0U0OT |  |
0.238 | ||
| ENC003510 |  |
0.418 | D0GY5Z |  |
0.237 | ||
| ENC002393 |  |
0.389 | D06REO |  |
0.228 | ||
| ENC002771 |  |
0.382 | D02AQY |  |
0.226 | ||
| ENC003372 |  |
0.357 | D0Q8ZX |  |
0.224 | ||
| ENC002754 |  |
0.333 | D0U5QK |  |
0.214 | ||
| ENC000748 |  |
0.327 | D0E9CD |  |
0.214 | ||
| ENC001356 |  |
0.310 | D05CKR |  |
0.211 | ||
| ENC000104 |  |
0.308 | D0AN7B |  |
0.211 | ||
| ENC000195 |  |
0.308 | D02XJY |  |
0.208 | ||