NPs Basic Information
|
Name |
Asnipyrone B
|
| Molecular Formula | C20H20O3 | |
| IUPAC Name* |
6-[(1E,3E,5E)-3,5-dimethyl-6-phenylhexa-1,3,5-trienyl]-4-methoxypyran-2-one
|
|
| SMILES |
C/C(=C\C(=C\C1=CC=CC=C1)\C)/C=C/C2=CC(=CC(=O)O2)OC
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|
| InChI |
InChI=1S/C20H20O3/c1-15(11-16(2)12-17-7-5-4-6-8-17)9-10-18-13-19(22-3)14-20(21)23-18/h4-14H,1-3H3/b10-9+,15-11+,16-12+
|
|
| InChIKey |
NLLRTVRDMOKHDF-RMMMMZSOSA-N
|
|
| Synonyms |
Asnipyrone B; CHEBI:69261; CHEMBL1823134; Q27137600; 6-[(1E,3E,5E)-3,5-dimethyl-6-phenylhexa-1,3,5-trien-1-yl]-4-methoxy-2H-pyran-2-one
|
|
| CAS | NA | |
| PubChem CID | 56679815 | |
| ChEMBL ID | CHEMBL1823134 |
*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: | 308.4 | ALogp: | 5.3 |
| HBD: | 0 | HBA: | 3 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 35.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 23 | QED Weighted: | 0.718 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.804 | MDCK Permeability: | 0.00001250 |
| Pgp-inhibitor: | 0.976 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.01 | 20% Bioavailability (F20%): | 0.061 |
| 30% Bioavailability (F30%): | 0.012 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.02 | Plasma Protein Binding (PPB): | 99.72% |
| Volume Distribution (VD): | 0.784 | Fu: | 1.74% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.949 | CYP1A2-substrate: | 0.96 |
| CYP2C19-inhibitor: | 0.95 | CYP2C19-substrate: | 0.159 |
| CYP2C9-inhibitor: | 0.819 | CYP2C9-substrate: | 0.963 |
| CYP2D6-inhibitor: | 0.51 | CYP2D6-substrate: | 0.926 |
| CYP3A4-inhibitor: | 0.733 | CYP3A4-substrate: | 0.389 |
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ADMET: Excretion
| Clearance (CL): | 8.808 | Half-life (T1/2): | 0.478 |
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ADMET: Toxicity
| hERG Blockers: | 0.021 | Human Hepatotoxicity (H-HT): | 0.23 |
| Drug-inuced Liver Injury (DILI): | 0.87 | AMES Toxicity: | 0.151 |
| Rat Oral Acute Toxicity: | 0.112 | Maximum Recommended Daily Dose: | 0.813 |
| Skin Sensitization: | 0.373 | Carcinogencity: | 0.579 |
| Eye Corrosion: | 0.013 | Eye Irritation: | 0.967 |
| Respiratory Toxicity: | 0.355 |
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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 | ||
| ENC002787 |  |
0.714 | D0L1WV |  |
0.357 | ||
| ENC005618 |  |
0.432 | D03KOZ |  |
0.352 | ||
| ENC001442 |  |
0.389 | D01ZJK |  |
0.315 | ||
| ENC001456 |  |
0.366 | D0E6OC |  |
0.307 | ||
| ENC002583 |  |
0.363 | D05QDC |  |
0.277 | ||
| ENC002315 |  |
0.351 | D0R2OA |  |
0.276 | ||
| ENC002738 |  |
0.351 | D05CKR |  |
0.270 | ||
| ENC002754 |  |
0.337 | D0L5PO |  |
0.270 | ||
| ENC002396 |  |
0.330 | D09WKB |  |
0.266 | ||
| ENC001616 |  |
0.325 | D08CCE |  |
0.263 | ||