NPs Basic Information
|
Name |
Diaporphasine D
|
| Molecular Formula | C15H11NO6 | |
| IUPAC Name* |
methyl 7-hydroxy-3-(hydroxymethyl)-10-oxochromeno[3,2-c]pyridine-9-carboxylate
|
|
| SMILES |
COC(=O)C1=C2C(=CC(=C1)O)OC3=C(C2=O)C=NC(=C3)CO
|
|
| InChI |
InChI=1S/C15H11NO6/c1-21-15(20)9-3-8(18)4-12-13(9)14(19)10-5-16-7(6-17)2-11(10)22-12/h2-5,17-18H,6H2,1H3
|
|
| InChIKey |
JDZGBVCERSGMDB-UHFFFAOYSA-N
|
|
| Synonyms |
Diaporphasine D; CHEMBL4096674
|
|
| CAS | NA | |
| PubChem CID | 137656176 | |
| ChEMBL ID | CHEMBL4096674 |
*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: | 301.25 | ALogp: | 0.5 |
| HBD: | 2 | HBA: | 7 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 106.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 22 | QED Weighted: | 0.548 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.844 | MDCK Permeability: | 0.00000960 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.76 |
| Human Intestinal Absorption (HIA): | 0.028 | 20% Bioavailability (F20%): | 0.009 |
| 30% Bioavailability (F30%): | 0.986 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.093 | Plasma Protein Binding (PPB): | 77.04% |
| Volume Distribution (VD): | 1.172 | Fu: | 29.14% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.948 | CYP1A2-substrate: | 0.757 |
| CYP2C19-inhibitor: | 0.058 | CYP2C19-substrate: | 0.064 |
| CYP2C9-inhibitor: | 0.171 | CYP2C9-substrate: | 0.72 |
| CYP2D6-inhibitor: | 0.113 | CYP2D6-substrate: | 0.397 |
| CYP3A4-inhibitor: | 0.28 | CYP3A4-substrate: | 0.118 |
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ADMET: Excretion
| Clearance (CL): | 3.669 | Half-life (T1/2): | 0.913 |
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ADMET: Toxicity
| hERG Blockers: | 0.012 | Human Hepatotoxicity (H-HT): | 0.104 |
| Drug-inuced Liver Injury (DILI): | 0.955 | AMES Toxicity: | 0.151 |
| Rat Oral Acute Toxicity: | 0.009 | Maximum Recommended Daily Dose: | 0.66 |
| Skin Sensitization: | 0.137 | Carcinogencity: | 0.017 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.236 |
| Respiratory Toxicity: | 0.264 |
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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 | ||
| ENC002690 |  |
0.632 | D0K8KX |  |
0.315 | ||
| ENC003543 |  |
0.605 | D04AIT |  |
0.308 | ||
| ENC002462 |  |
0.592 | D0G5UB |  |
0.301 | ||
| ENC003860 |  |
0.538 | D06GCK |  |
0.275 | ||
| ENC002469 |  |
0.525 | D07MGA |  |
0.271 | ||
| ENC004956 |  |
0.512 | D0Z3DY |  |
0.258 | ||
| ENC003785 |  |
0.494 | D0QD1G |  |
0.250 | ||
| ENC003136 |  |
0.476 | D06FVX |  |
0.241 | ||
| ENC004289 |  |
0.476 | D07UXP |  |
0.239 | ||
| ENC002106 |  |
0.469 | D06NSS |  |
0.238 | ||