NPs Basic Information
|
Name |
phomochromenone D
|
| Molecular Formula | C16H18O6 | |
| IUPAC Name* |
methyl2-(2-hydroxypropyl)-7-methoxy-3-methyl-4-oxochromene-5-carboxylate
|
|
| SMILES |
COC(=O)c1cc(OC)cc2oc(CC(C)O)c(C)c(=O)c12
|
|
| InChI |
InChI=1S/C16H18O6/c1-8(17)5-12-9(2)15(18)14-11(16(19)21-4)6-10(20-3)7-13(14)22-12/h6-8,17H,5H2,1-4H3/t8-/m0/s1
|
|
| InChIKey |
KGUYWHUTYXMUPT-QMMMGPOBSA-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: | 306.31 | ALogp: | 1.8 |
| HBD: | 1 | HBA: | 6 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 86.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 22 | QED Weighted: | 0.873 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.769 | MDCK Permeability: | 0.00003220 |
| Pgp-inhibitor: | 0.016 | Pgp-substrate: | 0.173 |
| Human Intestinal Absorption (HIA): | 0.015 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.233 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.356 | Plasma Protein Binding (PPB): | 77.35% |
| Volume Distribution (VD): | 0.927 | Fu: | 14.94% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.946 | CYP1A2-substrate: | 0.965 |
| CYP2C19-inhibitor: | 0.784 | CYP2C19-substrate: | 0.682 |
| CYP2C9-inhibitor: | 0.631 | CYP2C9-substrate: | 0.871 |
| CYP2D6-inhibitor: | 0.086 | CYP2D6-substrate: | 0.782 |
| CYP3A4-inhibitor: | 0.229 | CYP3A4-substrate: | 0.222 |
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ADMET: Excretion
| Clearance (CL): | 5.591 | Half-life (T1/2): | 0.654 |
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ADMET: Toxicity
| hERG Blockers: | 0.004 | Human Hepatotoxicity (H-HT): | 0.789 |
| Drug-inuced Liver Injury (DILI): | 0.888 | AMES Toxicity: | 0.302 |
| Rat Oral Acute Toxicity: | 0.029 | Maximum Recommended Daily Dose: | 0.156 |
| Skin Sensitization: | 0.18 | Carcinogencity: | 0.02 |
| Eye Corrosion: | 0.006 | Eye Irritation: | 0.17 |
| Respiratory Toxicity: | 0.077 |
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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 | ||
| ENC004950 |  |
0.667 | D0O6KE |  |
0.287 | ||
| ENC004951 |  |
0.667 | D0G5UB |  |
0.280 | ||
| ENC003860 |  |
0.595 | D0G4KG |  |
0.273 | ||
| ENC003136 |  |
0.564 | D06GCK |  |
0.267 | ||
| ENC003543 |  |
0.558 | D02XJY |  |
0.256 | ||
| ENC005167 |  |
0.494 | D0Z7KE |  |
0.255 | ||
| ENC001636 |  |
0.478 | D09GYT |  |
0.253 | ||
| ENC005903 |  |
0.468 | D01XNB |  |
0.248 | ||
| ENC003814 |  |
0.459 | D0C6DT |  |
0.248 | ||
| ENC002197 |  |
0.442 | D0WN0U |  |
0.248 | ||