NPs Basic Information
|
Name |
Diaporphasine B
|
| Molecular Formula | C17H15NO6 | |
| IUPAC Name* |
methyl 6,7-dimethoxy-3-methyl-10-oxochromeno[3,2-c]pyridine-9-carboxylate
|
|
| SMILES |
CC1=CC2=C(C=N1)C(=O)C3=C(O2)C(=C(C=C3C(=O)OC)OC)OC
|
|
| InChI |
InChI=1S/C17H15NO6/c1-8-5-11-10(7-18-8)14(19)13-9(17(20)23-4)6-12(21-2)15(22-3)16(13)24-11/h5-7H,1-4H3
|
|
| InChIKey |
DSIZIDLZALKUMH-UHFFFAOYSA-N
|
|
| Synonyms |
Diaporphasine B; CHEMBL4104397
|
|
| CAS | NA | |
| PubChem CID | 137658545 | |
| ChEMBL ID | CHEMBL4104397 |
*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: | 329.3 | ALogp: | 2.1 |
| HBD: | 0 | HBA: | 7 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 84.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 24 | QED Weighted: | 0.538 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.611 | MDCK Permeability: | 0.00003550 |
| Pgp-inhibitor: | 0.091 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.009 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.505 | Plasma Protein Binding (PPB): | 72.96% |
| Volume Distribution (VD): | 1.104 | Fu: | 26.45% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.677 | CYP1A2-substrate: | 0.981 |
| CYP2C19-inhibitor: | 0.335 | CYP2C19-substrate: | 0.817 |
| CYP2C9-inhibitor: | 0.343 | CYP2C9-substrate: | 0.861 |
| CYP2D6-inhibitor: | 0.085 | CYP2D6-substrate: | 0.674 |
| CYP3A4-inhibitor: | 0.38 | CYP3A4-substrate: | 0.331 |
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ADMET: Excretion
| Clearance (CL): | 3.299 | Half-life (T1/2): | 0.662 |
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ADMET: Toxicity
| hERG Blockers: | 0.012 | Human Hepatotoxicity (H-HT): | 0.498 |
| Drug-inuced Liver Injury (DILI): | 0.97 | AMES Toxicity: | 0.483 |
| Rat Oral Acute Toxicity: | 0.426 | Maximum Recommended Daily Dose: | 0.049 |
| Skin Sensitization: | 0.123 | Carcinogencity: | 0.033 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.046 |
| Respiratory Toxicity: | 0.411 |
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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 | ||
| ENC003537 |  |
0.827 | D0G4KG |  |
0.368 | ||
| ENC004956 |  |
0.792 | D06GCK |  |
0.350 | ||
| ENC003543 |  |
0.649 | D0AO5H |  |
0.333 | ||
| ENC002197 |  |
0.523 | D09DHY |  |
0.327 | ||
| ENC003814 |  |
0.489 | D0Y7TS |  |
0.318 | ||
| ENC002404 |  |
0.467 | D02LZB |  |
0.306 | ||
| ENC004951 |  |
0.460 | D0C1SF |  |
0.284 | ||
| ENC004950 |  |
0.460 | D0O6KE |  |
0.280 | ||
| ENC003547 |  |
0.460 | D0NJ3V |  |
0.280 | ||
| ENC003858 |  |
0.441 | D0D4HN |  |
0.280 | ||