NPs Basic Information
|
Name |
(2'S)-2-(2-acetoxypropyl)-7-hydroxy-5-methylchromone
|
| Molecular Formula | C15H16O5 | |
| IUPAC Name* |
[(2S)-1-(7-hydroxy-5-methyl-4-oxochromen-2-yl)propan-2-yl] acetate
|
|
| SMILES |
CC1=CC(=CC2=C1C(=O)C=C(O2)C[C@H](C)OC(=O)C)O
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|
| InChI |
InChI=1S/C15H16O5/c1-8-4-11(17)6-14-15(8)13(18)7-12(20-14)5-9(2)19-10(3)16/h4,6-7,9,17H,5H2,1-3H3/t9-/m0/s1
|
|
| InChIKey |
LDQKKYPGWOLQIZ-VIFPVBQESA-N
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|
| Synonyms |
(2'S)-2-(2-acetoxypropyl)-7-hydroxy-5-methylchromone
|
|
| CAS | NA | |
| PubChem CID | 145720704 | |
| ChEMBL ID | NA |
*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: | 276.28 | ALogp: | 2.1 |
| HBD: | 1 | HBA: | 5 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 72.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 20 | QED Weighted: | 0.872 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.685 | MDCK Permeability: | 0.00003470 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.435 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.926 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.057 | Plasma Protein Binding (PPB): | 79.91% |
| Volume Distribution (VD): | 0.686 | Fu: | 34.54% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.944 | CYP1A2-substrate: | 0.346 |
| CYP2C19-inhibitor: | 0.302 | CYP2C19-substrate: | 0.151 |
| CYP2C9-inhibitor: | 0.319 | CYP2C9-substrate: | 0.895 |
| CYP2D6-inhibitor: | 0.477 | CYP2D6-substrate: | 0.572 |
| CYP3A4-inhibitor: | 0.307 | CYP3A4-substrate: | 0.257 |
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ADMET: Excretion
| Clearance (CL): | 3.543 | Half-life (T1/2): | 0.799 |
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ADMET: Toxicity
| hERG Blockers: | 0.005 | Human Hepatotoxicity (H-HT): | 0.608 |
| Drug-inuced Liver Injury (DILI): | 0.676 | AMES Toxicity: | 0.119 |
| Rat Oral Acute Toxicity: | 0.035 | Maximum Recommended Daily Dose: | 0.739 |
| Skin Sensitization: | 0.47 | Carcinogencity: | 0.513 |
| Eye Corrosion: | 0.072 | Eye Irritation: | 0.453 |
| Respiratory Toxicity: | 0.227 |
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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 | ||
| ENC001620 |  |
0.695 | D04AIT |  |
0.302 | ||
| ENC005306 |  |
0.695 | D0O6KE |  |
0.302 | ||
| ENC006070 |  |
0.695 | D06GCK |  |
0.281 | ||
| ENC001618 |  |
0.695 | D0ZK8H |  |
0.276 | ||
| ENC005305 |  |
0.636 | D0G5UB |  |
0.267 | ||
| ENC006121 |  |
0.636 | D0K8KX |  |
0.267 | ||
| ENC005932 |  |
0.587 | D0FA2O |  |
0.263 | ||
| ENC001617 |  |
0.559 | D0G4KG |  |
0.259 | ||
| ENC006074 |  |
0.508 | D04MWJ |  |
0.246 | ||
| ENC001763 |  |
0.463 | D0L5FY |  |
0.244 | ||