NPs Basic Information
|
Name |
phomochromenone E
|
| Molecular Formula | C16H18O7 | |
| IUPAC Name* |
methyl8-hydroxy-2-(2-hydroxypropyl)-7-methoxy-3-methyl-4-oxochromene-5-carboxylate
|
|
| SMILES |
COC(=O)c1cc(OC)c(O)c2oc(CC(C)O)c(C)c(=O)c12
|
|
| InChI |
InChI=1S/C16H18O7/c1-7(17)5-10-8(2)13(18)12-9(16(20)22-4)6-11(21-3)14(19)15(12)23-10/h6-7,17,19H,5H2,1-4H3/t7-/m0/s1
|
|
| InChIKey |
KIRPMQGIMZXCTA-ZETCQYMHSA-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: | 322.31 | ALogp: | 1.5 |
| HBD: | 2 | HBA: | 7 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 106.2 | Aromatic Rings: | 2 |
| Heavy Atoms: | 23 | QED Weighted: | 0.83 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.879 | MDCK Permeability: | 0.00002870 |
| Pgp-inhibitor: | 0.007 | Pgp-substrate: | 0.06 |
| Human Intestinal Absorption (HIA): | 0.046 | 20% Bioavailability (F20%): | 0.007 |
| 30% Bioavailability (F30%): | 0.054 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.213 | Plasma Protein Binding (PPB): | 76.96% |
| Volume Distribution (VD): | 0.973 | Fu: | 15.81% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.778 | CYP1A2-substrate: | 0.973 |
| CYP2C19-inhibitor: | 0.186 | CYP2C19-substrate: | 0.734 |
| CYP2C9-inhibitor: | 0.518 | CYP2C9-substrate: | 0.718 |
| CYP2D6-inhibitor: | 0.052 | CYP2D6-substrate: | 0.294 |
| CYP3A4-inhibitor: | 0.16 | CYP3A4-substrate: | 0.204 |
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ADMET: Excretion
| Clearance (CL): | 7.135 | Half-life (T1/2): | 0.84 |
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ADMET: Toxicity
| hERG Blockers: | 0.001 | Human Hepatotoxicity (H-HT): | 0.821 |
| Drug-inuced Liver Injury (DILI): | 0.977 | AMES Toxicity: | 0.263 |
| Rat Oral Acute Toxicity: | 0.025 | Maximum Recommended Daily Dose: | 0.041 |
| Skin Sensitization: | 0.223 | Carcinogencity: | 0.024 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.069 |
| Respiratory Toxicity: | 0.121 |
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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 | ||
| ENC004951 |  |
1.000 | D0O6KE |  |
0.294 | ||
| ENC004949 |  |
0.667 | D06GCK |  |
0.287 | ||
| ENC004956 |  |
0.570 | D0G4KG |  |
0.281 | ||
| ENC004953 |  |
0.556 | D00WVW |  |
0.261 | ||
| ENC003859 |  |
0.550 | D0QD1G |  |
0.261 | ||
| ENC004952 |  |
0.544 | D0L5FY |  |
0.253 | ||
| ENC003858 |  |
0.536 | D0C1SF |  |
0.248 | ||
| ENC003860 |  |
0.500 | D0G5UB |  |
0.247 | ||
| ENC002197 |  |
0.482 | D0WY9N |  |
0.242 | ||
| ENC003548 |  |
0.460 | D0Z7KE |  |
0.239 | ||