NPs Basic Information
|
Name |
phomochromenone C
|
| Molecular Formula | C16H13NO6 | |
| IUPAC Name* |
methyl6-hydroxy-7-methoxy-3-methyl-10-oxochromeno[3,2-c]pyridine-9-carboxylate
|
|
| SMILES |
COC(=O)c1cc(OC)c(O)c2oc3cc(C)ncc3c(=O)c12
|
|
| InChI |
InChI=1S/C16H13NO6/c1-7-4-10-9(6-17-7)13(18)12-8(16(20)22-3)5-11(21-2)14(19)15(12)23-10/h4-6,19H,1-3H3
|
|
| InChIKey |
YWGQJCPCTMQTGF-UHFFFAOYSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 315.28 | ALogp: | 2.2 |
| HBD: | 1 | HBA: | 7 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 98.9 | Aromatic Rings: | 3 |
| Heavy Atoms: | 23 | QED Weighted: | 0.573 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.727 | MDCK Permeability: | 0.00002100 |
| Pgp-inhibitor: | 0.018 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.019 | 20% Bioavailability (F20%): | 0.005 |
| 30% Bioavailability (F30%): | 0.092 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.207 | Plasma Protein Binding (PPB): | 75.64% |
| Volume Distribution (VD): | 0.954 | Fu: | 20.44% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.83 | CYP1A2-substrate: | 0.975 |
| CYP2C19-inhibitor: | 0.134 | CYP2C19-substrate: | 0.411 |
| CYP2C9-inhibitor: | 0.434 | CYP2C9-substrate: | 0.706 |
| CYP2D6-inhibitor: | 0.197 | CYP2D6-substrate: | 0.463 |
| CYP3A4-inhibitor: | 0.28 | CYP3A4-substrate: | 0.179 |
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ADMET: Excretion
| Clearance (CL): | 2.524 | Half-life (T1/2): | 0.767 |
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ADMET: Toxicity
| hERG Blockers: | 0.005 | Human Hepatotoxicity (H-HT): | 0.616 |
| Drug-inuced Liver Injury (DILI): | 0.978 | AMES Toxicity: | 0.398 |
| Rat Oral Acute Toxicity: | 0.112 | Maximum Recommended Daily Dose: | 0.133 |
| Skin Sensitization: | 0.148 | Carcinogencity: | 0.034 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.057 |
| Respiratory Toxicity: | 0.502 |
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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 |  |
0.792 | D06GCK |  |
0.333 | ||
| ENC003537 |  |
0.740 | D0G4KG |  |
0.318 | ||
| ENC003543 |  |
0.676 | D0G5UB |  |
0.295 | ||
| ENC002197 |  |
0.580 | D0O6KE |  |
0.276 | ||
| ENC004951 |  |
0.570 | D0QD1G |  |
0.267 | ||
| ENC004950 |  |
0.570 | D0FA2O |  |
0.264 | ||
| ENC003814 |  |
0.542 | D0W7JZ |  |
0.262 | ||
| ENC003859 |  |
0.537 | D0AO5H |  |
0.260 | ||
| ENC004953 |  |
0.524 | D00WVW |  |
0.256 | ||
| ENC003547 |  |
0.512 | D06QKV |  |
0.255 | ||