NPs Basic Information
|
Name |
Diaporphasine A
|
| Molecular Formula | C16H13NO5 | |
| IUPAC Name* |
methyl 7-methoxy-3-methyl-10-oxochromeno[3,2-c]pyridine-9-carboxylate
|
|
| SMILES |
CC1=CC2=C(C=N1)C(=O)C3=C(C=C(C=C3O2)OC)C(=O)OC
|
|
| InChI |
InChI=1S/C16H13NO5/c1-8-4-12-11(7-17-8)15(18)14-10(16(19)21-3)5-9(20-2)6-13(14)22-12/h4-7H,1-3H3
|
|
| InChIKey |
LKLORZXBLHWLBI-UHFFFAOYSA-N
|
|
| Synonyms |
Diaporphasine A; CHEMBL4080161
|
|
| CAS | NA | |
| PubChem CID | 137647584 | |
| ChEMBL ID | CHEMBL4080161 |
*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: | 299.28 | ALogp: | 2.1 |
| HBD: | 0 | HBA: | 6 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 74.7 | Aromatic Rings: | 3 |
| Heavy Atoms: | 22 | QED Weighted: | 0.534 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.705 | MDCK Permeability: | 0.00002510 |
| Pgp-inhibitor: | 0.029 | Pgp-substrate: | 0.006 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.893 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.392 | Plasma Protein Binding (PPB): | 77.10% |
| Volume Distribution (VD): | 1.116 | Fu: | 17.18% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.94 | CYP1A2-substrate: | 0.968 |
| CYP2C19-inhibitor: | 0.596 | CYP2C19-substrate: | 0.519 |
| CYP2C9-inhibitor: | 0.445 | CYP2C9-substrate: | 0.896 |
| CYP2D6-inhibitor: | 0.413 | CYP2D6-substrate: | 0.888 |
| CYP3A4-inhibitor: | 0.433 | CYP3A4-substrate: | 0.182 |
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ADMET: Excretion
| Clearance (CL): | 2.412 | Half-life (T1/2): | 0.461 |
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ADMET: Toxicity
| hERG Blockers: | 0.025 | Human Hepatotoxicity (H-HT): | 0.494 |
| Drug-inuced Liver Injury (DILI): | 0.945 | AMES Toxicity: | 0.479 |
| Rat Oral Acute Toxicity: | 0.076 | Maximum Recommended Daily Dose: | 0.603 |
| Skin Sensitization: | 0.136 | Carcinogencity: | 0.028 |
| Eye Corrosion: | 0.006 | Eye Irritation: | 0.268 |
| Respiratory Toxicity: | 0.416 |
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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 | ||
| ENC004956 |  |
0.676 | D0G4KG |  |
0.310 | ||
| ENC003136 |  |
0.653 | D0G5UB |  |
0.301 | ||
| ENC003548 |  |
0.649 | D06GCK |  |
0.300 | ||
| ENC003537 |  |
0.610 | D0B0AX |  |
0.294 | ||
| ENC003547 |  |
0.605 | D0C6DT |  |
0.280 | ||
| ENC005167 |  |
0.573 | D01XNB |  |
0.280 | ||
| ENC004949 |  |
0.558 | D0FA2O |  |
0.271 | ||
| ENC002462 |  |
0.494 | D0W7JZ |  |
0.267 | ||
| ENC003814 |  |
0.482 | D0O6KE |  |
0.257 | ||
| ENC002106 |  |
0.469 | D0R0FO |  |
0.250 | ||