NPs Basic Information
|
Name |
5-Hydroxy-3-acetoxymethyl-2-methyl-7-methoxychromone
|
| Molecular Formula | C15H16O6 | |
| IUPAC Name* |
(2-ethyl-5-hydroxy-7-methoxy-4-oxochromen-3-yl)methylacetate
|
|
| SMILES |
CCc1oc2cc(OC)cc(O)c2c(=O)c1COC(C)=O
|
|
| InChI |
InChI=1S/C15H16O6/c1-4-12-10(7-20-8(2)16)15(18)14-11(17)5-9(19-3)6-13(14)21-12/h5-6,17H,4,7H2,1-3H3
|
|
| InChIKey |
LWQVVOJIXVQGBD-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: | 292.29 | ALogp: | 2.1 |
| HBD: | 1 | HBA: | 6 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 86.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 21 | QED Weighted: | 0.872 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.755 | MDCK Permeability: | 0.00001730 |
| Pgp-inhibitor: | 0.028 | Pgp-substrate: | 0.005 |
| Human Intestinal Absorption (HIA): | 0.042 | 20% Bioavailability (F20%): | 0.005 |
| 30% Bioavailability (F30%): | 0.21 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.076 | Plasma Protein Binding (PPB): | 87.67% |
| Volume Distribution (VD): | 0.95 | Fu: | 23.09% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.971 | CYP1A2-substrate: | 0.941 |
| CYP2C19-inhibitor: | 0.566 | CYP2C19-substrate: | 0.155 |
| CYP2C9-inhibitor: | 0.564 | CYP2C9-substrate: | 0.893 |
| CYP2D6-inhibitor: | 0.628 | CYP2D6-substrate: | 0.578 |
| CYP3A4-inhibitor: | 0.471 | CYP3A4-substrate: | 0.23 |
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ADMET: Excretion
| Clearance (CL): | 2.1 | Half-life (T1/2): | 0.854 |
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ADMET: Toxicity
| hERG Blockers: | 0.009 | Human Hepatotoxicity (H-HT): | 0.871 |
| Drug-inuced Liver Injury (DILI): | 0.951 | AMES Toxicity: | 0.55 |
| Rat Oral Acute Toxicity: | 0.526 | Maximum Recommended Daily Dose: | 0.244 |
| Skin Sensitization: | 0.431 | Carcinogencity: | 0.32 |
| Eye Corrosion: | 0.024 | Eye Irritation: | 0.129 |
| Respiratory Toxicity: | 0.569 |
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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 | ||
| ENC005902 |  |
0.582 | D06GCK |  |
0.286 | ||
| ENC002335 |  |
0.561 | D0Z3DY |  |
0.283 | ||
| ENC001636 |  |
0.538 | D0K8KX |  |
0.258 | ||
| ENC004949 |  |
0.468 | D05CKR |  |
0.250 | ||
| ENC003136 |  |
0.463 | D0G4KG |  |
0.250 | ||
| ENC001750 |  |
0.436 | D0G5UB |  |
0.245 | ||
| ENC002523 |  |
0.436 | D0O6KE |  |
0.243 | ||
| ENC005647 |  |
0.425 | D04UTT |  |
0.239 | ||
| ENC005167 |  |
0.420 | D06FVX |  |
0.238 | ||
| ENC003430 |  |
0.420 | D04AIT |  |
0.237 | ||