NPs Basic Information
|
Name |
Asnipyrone A
|
| Molecular Formula | C21H22O3 | |
| IUPAC Name* |
6-[(1E,3E,5E)-3,5-dimethyl-6-phenylhexa-1,3,5-trienyl]-4-methoxy-3-methylpyran-2-one
|
|
| SMILES |
CC1=C(C=C(OC1=O)/C=C/C(=C/C(=C/C2=CC=CC=C2)/C)/C)OC
|
|
| InChI |
InChI=1S/C21H22O3/c1-15(12-16(2)13-18-8-6-5-7-9-18)10-11-19-14-20(23-4)17(3)21(22)24-19/h5-14H,1-4H3/b11-10+,15-12+,16-13+
|
|
| InChIKey |
YDNWVTUIFJBROE-CYXONCDGSA-N
|
|
| Synonyms |
Asnipyrone A; CHEBI:69262; CHEMBL1823135; Q27137601; 6-[(1E,3E,5E)-3,5-dimethyl-6-phenylhexa-1,3,5-trien-1-yl]-4-methoxy-3-methyl-2H-pyran-2-one
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|
| CAS | NA | |
| PubChem CID | 53483955 | |
| ChEMBL ID | CHEMBL1823135 |
*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: | 322.4 | ALogp: | 5.7 |
| HBD: | 0 | HBA: | 3 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 35.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 24 | QED Weighted: | 0.696 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.769 | MDCK Permeability: | 0.00001410 |
| Pgp-inhibitor: | 0.956 | Pgp-substrate: | 0.009 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.005 |
| 30% Bioavailability (F30%): | 0.004 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.013 | Plasma Protein Binding (PPB): | 100.21% |
| Volume Distribution (VD): | 0.537 | Fu: | 1.28% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.931 | CYP1A2-substrate: | 0.959 |
| CYP2C19-inhibitor: | 0.962 | CYP2C19-substrate: | 0.49 |
| CYP2C9-inhibitor: | 0.923 | CYP2C9-substrate: | 0.963 |
| CYP2D6-inhibitor: | 0.338 | CYP2D6-substrate: | 0.921 |
| CYP3A4-inhibitor: | 0.659 | CYP3A4-substrate: | 0.502 |
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ADMET: Excretion
| Clearance (CL): | 4.186 | Half-life (T1/2): | 0.244 |
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ADMET: Toxicity
| hERG Blockers: | 0.014 | Human Hepatotoxicity (H-HT): | 0.62 |
| Drug-inuced Liver Injury (DILI): | 0.935 | AMES Toxicity: | 0.07 |
| Rat Oral Acute Toxicity: | 0.121 | Maximum Recommended Daily Dose: | 0.325 |
| Skin Sensitization: | 0.388 | Carcinogencity: | 0.513 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.832 |
| Respiratory Toxicity: | 0.06 |
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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 | ||
| ENC002836 |  |
0.714 | D05QDC |  |
0.365 | ||
| ENC003181 |  |
0.418 | D0L1WV |  |
0.349 | ||
| ENC002583 |  |
0.396 | D03KOZ |  |
0.344 | ||
| ENC001650 |  |
0.368 | D0B1IP |  |
0.343 | ||
| ENC003261 |  |
0.363 | D0E6OC |  |
0.327 | ||
| ENC005947 |  |
0.353 | D01ZJK |  |
0.307 | ||
| ENC002477 |  |
0.346 | D08CCE |  |
0.283 | ||
| ENC003510 |  |
0.338 | D09VXM |  |
0.276 | ||
| ENC002396 |  |
0.337 | D06IXT |  |
0.270 | ||
| ENC002586 |  |
0.337 | D0IN7I |  |
0.265 | ||