NPs Basic Information
|
Name |
Diaporphasine C
|
| Molecular Formula | C18H15NO7 | |
| IUPAC Name* |
methyl 6-acetyloxy-7-methoxy-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(=O)C
|
|
| InChI |
InChI=1S/C18H15NO7/c1-8-5-12-11(7-19-8)15(21)14-10(18(22)24-4)6-13(23-3)16(17(14)26-12)25-9(2)20/h5-7H,1-4H3
|
|
| InChIKey |
DPALMJMZXLVEDD-UHFFFAOYSA-N
|
|
| Synonyms |
Diaporphasine C; CHEMBL4069446
|
|
| CAS | NA | |
| PubChem CID | 137634260 | |
| ChEMBL ID | CHEMBL4069446 |
*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: | 357.3 | ALogp: | 1.9 |
| HBD: | 0 | HBA: | 8 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 101.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 26 | QED Weighted: | 0.4 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.656 | MDCK Permeability: | 0.00004140 |
| Pgp-inhibitor: | 0.25 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.024 | 20% Bioavailability (F20%): | 0.005 |
| 30% Bioavailability (F30%): | 0.033 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.322 | Plasma Protein Binding (PPB): | 74.21% |
| Volume Distribution (VD): | 1.253 | Fu: | 26.86% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.678 | CYP1A2-substrate: | 0.969 |
| CYP2C19-inhibitor: | 0.37 | CYP2C19-substrate: | 0.373 |
| CYP2C9-inhibitor: | 0.541 | CYP2C9-substrate: | 0.794 |
| CYP2D6-inhibitor: | 0.021 | CYP2D6-substrate: | 0.465 |
| CYP3A4-inhibitor: | 0.384 | CYP3A4-substrate: | 0.202 |
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ADMET: Excretion
| Clearance (CL): | 2.207 | Half-life (T1/2): | 0.72 |
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ADMET: Toxicity
| hERG Blockers: | 0.002 | Human Hepatotoxicity (H-HT): | 0.238 |
| Drug-inuced Liver Injury (DILI): | 0.964 | AMES Toxicity: | 0.201 |
| Rat Oral Acute Toxicity: | 0.82 | Maximum Recommended Daily Dose: | 0.09 |
| Skin Sensitization: | 0.499 | Carcinogencity: | 0.038 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.085 |
| Respiratory Toxicity: | 0.488 |
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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 | ||
| ENC003548 |  |
0.827 | D0G4KG |  |
0.319 | ||
| ENC004956 |  |
0.740 | D06GCK |  |
0.296 | ||
| ENC003543 |  |
0.610 | D09DHY |  |
0.291 | ||
| ENC002197 |  |
0.495 | D0O6KE |  |
0.279 | ||
| ENC003814 |  |
0.462 | D0AO5H |  |
0.277 | ||
| ENC003547 |  |
0.435 | D0N1FS |  |
0.274 | ||
| ENC004950 |  |
0.435 | D0Y7TS |  |
0.270 | ||
| ENC004951 |  |
0.435 | D0G5UB |  |
0.260 | ||
| ENC002404 |  |
0.412 | D02LZB |  |
0.259 | ||
| ENC003136 |  |
0.411 | D0W7JZ |  |
0.256 | ||