NPs Basic Information
|
Name |
(S)-3-[(S)-1-Hydroxyethyl]-5,7-dimethoxy-6-methylisobenzofuran-1(3H)-one
|
| Molecular Formula | C13H16O5 | |
| IUPAC Name* |
3-(1-hydroxyethyl)-5,7-dimethoxy-6-methyl-3H-2-benzofuran-1-one
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|
| SMILES |
COc1cc2c(c(OC)c1C)C(=O)OC2C(C)O
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|
| InChI |
InChI=1S/C13H16O5/c1-6-9(16-3)5-8-10(11(6)17-4)13(15)18-12(8)7(2)14/h5,7,12,14H,1-4H3/t7-,12-/m1/s1
|
|
| InChIKey |
NUHAAJDSMOGING-JMCQJSRRSA-N
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|
| Synonyms |
NA
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|
| 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: | 252.27 | ALogp: | 1.6 |
| HBD: | 1 | HBA: | 5 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 65.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 18 | QED Weighted: | 0.835 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.768 | MDCK Permeability: | 0.00001690 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.011 |
| Human Intestinal Absorption (HIA): | 0.01 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.005 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.914 | Plasma Protein Binding (PPB): | 65.50% |
| Volume Distribution (VD): | 0.775 | Fu: | 20.10% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.19 | CYP1A2-substrate: | 0.916 |
| CYP2C19-inhibitor: | 0.115 | CYP2C19-substrate: | 0.912 |
| CYP2C9-inhibitor: | 0.046 | CYP2C9-substrate: | 0.78 |
| CYP2D6-inhibitor: | 0.011 | CYP2D6-substrate: | 0.547 |
| CYP3A4-inhibitor: | 0.108 | CYP3A4-substrate: | 0.616 |
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ADMET: Excretion
| Clearance (CL): | 6.004 | Half-life (T1/2): | 0.479 |
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ADMET: Toxicity
| hERG Blockers: | 0.011 | Human Hepatotoxicity (H-HT): | 0.13 |
| Drug-inuced Liver Injury (DILI): | 0.238 | AMES Toxicity: | 0.119 |
| Rat Oral Acute Toxicity: | 0.173 | Maximum Recommended Daily Dose: | 0.033 |
| Skin Sensitization: | 0.047 | Carcinogencity: | 0.033 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.164 |
| Respiratory Toxicity: | 0.051 |
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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 | ||
| ENC005163 |  |
0.717 | D0L1JW |  |
0.320 | ||
| ENC004992 |  |
0.684 | D04TDQ |  |
0.317 | ||
| ENC005906 |  |
0.525 | D09PJX |  |
0.302 | ||
| ENC002497 |  |
0.525 | D0G4KG |  |
0.295 | ||
| ENC002496 |  |
0.525 | D09GYT |  |
0.294 | ||
| ENC005556 |  |
0.500 | D0C1SF |  |
0.284 | ||
| ENC004296 |  |
0.485 | D02LZB |  |
0.281 | ||
| ENC004501 |  |
0.464 | D06GCK |  |
0.272 | ||
| ENC005388 |  |
0.461 | D09DHY |  |
0.267 | ||
| ENC002513 |  |
0.461 | D0L5FY |  |
0.262 | ||