NPs Basic Information
|
Name |
1-Hydroxyboivinianic acid
|
| Molecular Formula | C12H12O5 | |
| IUPAC Name* |
3-hydroxy-4-(2-methyl-5-oxooxolan-2-yl)benzoic acid
|
|
| SMILES |
CC1(CCC(=O)O1)C2=C(C=C(C=C2)C(=O)O)O
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|
| InChI |
InChI=1S/C12H12O5/c1-12(5-4-10(14)17-12)8-3-2-7(11(15)16)6-9(8)13/h2-3,6,13H,4-5H2,1H3,(H,15,16)
|
|
| InChIKey |
QBZZGMOAQWNCHR-UHFFFAOYSA-N
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|
| Synonyms |
1-hydroxyboivinianic acid; J3.577.743A; 3-Hydroxy-4-(2-methyl-5-oxotetrahydrofuran-2-yl)benzoic acid
|
|
| CAS | NA | |
| PubChem CID | 132526850 | |
| 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: | 236.22 | ALogp: | 1.1 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 83.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 17 | QED Weighted: | 0.769 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.339 | MDCK Permeability: | 0.00001160 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.023 | 20% Bioavailability (F20%): | 0.027 |
| 30% Bioavailability (F30%): | 0.393 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.266 | Plasma Protein Binding (PPB): | 53.52% |
| Volume Distribution (VD): | 0.252 | Fu: | 50.41% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.02 | CYP1A2-substrate: | 0.331 |
| CYP2C19-inhibitor: | 0.028 | CYP2C19-substrate: | 0.051 |
| CYP2C9-inhibitor: | 0.03 | CYP2C9-substrate: | 0.137 |
| CYP2D6-inhibitor: | 0.011 | CYP2D6-substrate: | 0.125 |
| CYP3A4-inhibitor: | 0.093 | CYP3A4-substrate: | 0.123 |
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ADMET: Excretion
| Clearance (CL): | 7.003 | Half-life (T1/2): | 0.926 |
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ADMET: Toxicity
| hERG Blockers: | 0.023 | Human Hepatotoxicity (H-HT): | 0.096 |
| Drug-inuced Liver Injury (DILI): | 0.814 | AMES Toxicity: | 0.012 |
| Rat Oral Acute Toxicity: | 0.024 | Maximum Recommended Daily Dose: | 0.012 |
| Skin Sensitization: | 0.094 | Carcinogencity: | 0.063 |
| Eye Corrosion: | 0.008 | Eye Irritation: | 0.238 |
| Respiratory Toxicity: | 0.045 |
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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 | ||
| ENC004186 |  |
1.000 | D01WJL |  |
0.316 | ||
| ENC004190 |  |
0.565 | D0C4YC |  |
0.316 | ||
| ENC002280 |  |
0.565 | D0N0RU |  |
0.289 | ||
| ENC004192 |  |
0.556 | D0Y7PG |  |
0.282 | ||
| ENC000002 |  |
0.442 | D07HBX |  |
0.281 | ||
| ENC004350 |  |
0.419 | D0BA6T |  |
0.269 | ||
| ENC000296 |  |
0.418 | D0V9EN |  |
0.266 | ||
| ENC005711 |  |
0.385 | D02DPU |  |
0.264 | ||
| ENC001626 |  |
0.381 | D08HVR |  |
0.258 | ||
| ENC005619 |  |
0.377 | D0P7JZ |  |
0.257 | ||