NPs Basic Information
|
Name |
2-methoxy-3,5-dimethyl-6-[(2R)-4-[(E)-2-methyl-3-(4-nitrophenyl)prop-2-enylidene]oxolan-2-yl]pyran-4-one
|
| Molecular Formula | C22H23NO6 | |
| IUPAC Name* |
2-methoxy-3,5-dimethyl-6-[(2R)-4-[(E)-2-methyl-3-(4-nitrophenyl)prop-2-enylidene]oxolan-2-yl]pyran-4-one
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|
| SMILES |
CC1=C(OC(=C(C1=O)C)OC)[C@H]2CC(=C/C(=C/C3=CC=C(C=C3)[N+](=O)[O-])/C)CO2
|
|
| InChI |
InChI=1S/C22H23NO6/c1-13(9-16-5-7-18(8-6-16)23(25)26)10-17-11-19(28-12-17)21-14(2)20(24)15(3)22(27-4)29-21/h5-10,19H,11-12H2,1-4H3/b13-9+,17-10?/t19-/m1/s1
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|
| InChIKey |
GQKXCBCSVYJUMI-VQLIJCSMSA-N
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|
| Synonyms |
Aureothin
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|
| CAS | NA | |
| PubChem CID | 163285900 | |
| 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: | 397.4 | ALogp: | 3.6 |
| HBD: | 0 | HBA: | 6 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 90.6 | Aromatic Rings: | 3 |
| Heavy Atoms: | 29 | QED Weighted: | 0.514 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.711 | MDCK Permeability: | 0.00005000 |
| Pgp-inhibitor: | 0.957 | Pgp-substrate: | 0.057 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.001 |
| 30% Bioavailability (F30%): | 0.003 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.196 | Plasma Protein Binding (PPB): | 99.39% |
| Volume Distribution (VD): | 2.507 | Fu: | 1.33% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.674 | CYP1A2-substrate: | 0.899 |
| CYP2C19-inhibitor: | 0.868 | CYP2C19-substrate: | 0.431 |
| CYP2C9-inhibitor: | 0.889 | CYP2C9-substrate: | 0.098 |
| CYP2D6-inhibitor: | 0.287 | CYP2D6-substrate: | 0.655 |
| CYP3A4-inhibitor: | 0.705 | CYP3A4-substrate: | 0.737 |
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ADMET: Excretion
| Clearance (CL): | 1.121 | Half-life (T1/2): | 0.214 |
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ADMET: Toxicity
| hERG Blockers: | 0.109 | Human Hepatotoxicity (H-HT): | 0.974 |
| Drug-inuced Liver Injury (DILI): | 0.959 | AMES Toxicity: | 0.979 |
| Rat Oral Acute Toxicity: | 0.101 | Maximum Recommended Daily Dose: | 0.851 |
| Skin Sensitization: | 0.935 | Carcinogencity: | 0.786 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.077 |
| Respiratory Toxicity: | 0.88 |
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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 | ||
 |
D05HFY |  |
0.277 | ||||
|
D0I8DD |  |
0.272 | ||||
|
D0A1DH |  |
0.261 | ||||
|
D04OSE |  |
0.246 | ||||
|
D0W2NM |  |
0.241 | ||||
|
D06XZW |  |
0.239 | ||||
|
D0XN1F |  |
0.238 | ||||
|
D0T0KA |  |
0.238 | ||||
|
D0CP4E |  |
0.235 | ||||
|
D0S5CU |  |
0.230 | ||||