NPs Basic Information
|
Name |
3ξ-(1ξ-Hydroxyethyl)-7-hydroxy-1-isobenzofuranone
|
| Molecular Formula | C10H10O4 | |
| IUPAC Name* |
7-hydroxy-3-(1-hydroxyethyl)-3H-2-benzofuran-1-one
|
|
| SMILES |
CC(O)C1OC(=O)c2c(O)cccc21
|
|
| InChI |
InChI=1S/C10H10O4/c1-5(11)9-6-3-2-4-7(12)8(6)10(13)14-9/h2-5,9,11-12H,1H3
|
|
| InChIKey |
OEVSVHJSZJTZDW-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: | 194.19 | ALogp: | 1.0 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 14 | QED Weighted: | 0.663 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.018 | MDCK Permeability: | 0.00000999 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.016 |
| Human Intestinal Absorption (HIA): | 0.011 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.269 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.051 | Plasma Protein Binding (PPB): | 91.96% |
| Volume Distribution (VD): | 0.792 | Fu: | 14.43% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.655 | CYP1A2-substrate: | 0.212 |
| CYP2C19-inhibitor: | 0.038 | CYP2C19-substrate: | 0.136 |
| CYP2C9-inhibitor: | 0.146 | CYP2C9-substrate: | 0.711 |
| CYP2D6-inhibitor: | 0.07 | CYP2D6-substrate: | 0.276 |
| CYP3A4-inhibitor: | 0.017 | CYP3A4-substrate: | 0.127 |
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ADMET: Excretion
| Clearance (CL): | 8.577 | Half-life (T1/2): | 0.846 |
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ADMET: Toxicity
| hERG Blockers: | 0.003 | Human Hepatotoxicity (H-HT): | 0.38 |
| Drug-inuced Liver Injury (DILI): | 0.954 | AMES Toxicity: | 0.119 |
| Rat Oral Acute Toxicity: | 0.763 | Maximum Recommended Daily Dose: | 0.022 |
| Skin Sensitization: | 0.51 | Carcinogencity: | 0.724 |
| Eye Corrosion: | 0.011 | Eye Irritation: | 0.578 |
| Respiratory Toxicity: | 0.767 |
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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 | ||
| ENC002022 |  |
0.617 | D07AHW |  |
0.302 | ||
| ENC005566 |  |
0.617 | D04EYC |  |
0.296 | ||
| ENC001992 |  |
0.617 | D07HBX |  |
0.275 | ||
| ENC005565 |  |
0.617 | D0O6IU |  |
0.268 | ||
| ENC003296 |  |
0.617 | D06GIP |  |
0.264 | ||
| ENC003003 |  |
0.617 | D0A3HB |  |
0.263 | ||
| ENC002629 |  |
0.617 | D04PHC |  |
0.259 | ||
| ENC002190 |  |
0.615 | D0I8FI |  |
0.258 | ||
| ENC004562 |  |
0.592 | D07MGA |  |
0.253 | ||
| ENC004561 |  |
0.592 | D0Z1WA |  |
0.250 | ||