NPs Basic Information
|
Name |
1,3-Dihydro-7-hydroxy-3-(2,3-dihydroxybutyl)isobenzofuran-1-one
|
| Molecular Formula | C12H14O5 | |
| IUPAC Name* |
3-(2,3-dihydroxybutyl)-7-hydroxy-3H-2-benzofuran-1-one
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|
| SMILES |
CC(C(CC1C2=C(C(=CC=C2)O)C(=O)O1)O)O
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|
| InChI |
InChI=1S/C12H14O5/c1-6(13)9(15)5-10-7-3-2-4-8(14)11(7)12(16)17-10/h2-4,6,9-10,13-15H,5H2,1H3
|
|
| InChIKey |
OZCHPBNVKNAWHM-UHFFFAOYSA-N
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|
| Synonyms |
CHEMBL504109; 7-hydroxy-3-(2,3-dihydroxybutyl)-1(3H)-isobenzofuranone; 1,3-Dihydro-7-hydroxy-3-(2,3-dihydroxybutyl)isobenzofuran-1-one
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|
| CAS | NA | |
| PubChem CID | 11746674 | |
| ChEMBL ID | CHEMBL504109 |
*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: | 238.24 | ALogp: | 1.1 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 87.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 17 | QED Weighted: | 0.687 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.261 | MDCK Permeability: | 0.00000865 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.044 |
| Human Intestinal Absorption (HIA): | 0.047 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.898 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.033 | Plasma Protein Binding (PPB): | 92.28% |
| Volume Distribution (VD): | 0.83 | Fu: | 14.85% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.288 | CYP1A2-substrate: | 0.363 |
| CYP2C19-inhibitor: | 0.017 | CYP2C19-substrate: | 0.179 |
| CYP2C9-inhibitor: | 0.025 | CYP2C9-substrate: | 0.785 |
| CYP2D6-inhibitor: | 0.019 | CYP2D6-substrate: | 0.28 |
| CYP3A4-inhibitor: | 0.006 | CYP3A4-substrate: | 0.077 |
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ADMET: Excretion
| Clearance (CL): | 13.024 | Half-life (T1/2): | 0.823 |
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ADMET: Toxicity
| hERG Blockers: | 0.003 | Human Hepatotoxicity (H-HT): | 0.322 |
| Drug-inuced Liver Injury (DILI): | 0.966 | AMES Toxicity: | 0.238 |
| Rat Oral Acute Toxicity: | 0.213 | Maximum Recommended Daily Dose: | 0.016 |
| Skin Sensitization: | 0.311 | Carcinogencity: | 0.222 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.053 |
| Respiratory Toxicity: | 0.27 |
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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 | ||
| ENC005533 |  |
0.615 | D0I8FI |  |
0.284 | ||
| ENC005190 |  |
0.552 | D04EYC |  |
0.279 | ||
| ENC005353 |  |
0.544 | D04PHC |  |
0.266 | ||
| ENC005566 |  |
0.527 | D08HUC |  |
0.264 | ||
| ENC003003 |  |
0.527 | D07AHW |  |
0.262 | ||
| ENC002629 |  |
0.527 | D07MOX |  |
0.258 | ||
| ENC003296 |  |
0.527 | D0Z1WA |  |
0.256 | ||
| ENC005565 |  |
0.527 | D0O6IU |  |
0.254 | ||
| ENC001992 |  |
0.527 | D0A3HB |  |
0.250 | ||
| ENC002022 |  |
0.527 | D0I3RO |  |
0.250 | ||