NPs Basic Information
|
Name |
(+)-1-Hydroxyboivinianic acid
|
| Molecular Formula | C12H12O5 | |
| IUPAC Name* |
3-hydroxy-4-[(2R)-2-methyl-5-oxooxolan-2-yl]benzoic acid
|
|
| SMILES |
C[C@@]1(CCC(=O)O1)C2=C(C=C(C=C2)C(=O)O)O
|
|
| 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)/t12-/m1/s1
|
|
| InChIKey |
QBZZGMOAQWNCHR-GFCCVEGCSA-N
|
|
| Synonyms |
(+)-1-hydroxyboivinianic acid
|
|
| CAS | NA | |
| PubChem CID | 146684272 | |
| 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: | -5.36 | MDCK Permeability: | 0.00001050 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.027 | 20% Bioavailability (F20%): | 0.03 |
| 30% Bioavailability (F30%): | 0.436 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.22 | Plasma Protein Binding (PPB): | 55.61% |
| Volume Distribution (VD): | 0.307 | Fu: | 45.69% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.026 | CYP1A2-substrate: | 0.242 |
| CYP2C19-inhibitor: | 0.034 | CYP2C19-substrate: | 0.05 |
| CYP2C9-inhibitor: | 0.046 | CYP2C9-substrate: | 0.138 |
| CYP2D6-inhibitor: | 0.014 | CYP2D6-substrate: | 0.129 |
| CYP3A4-inhibitor: | 0.105 | CYP3A4-substrate: | 0.119 |
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ADMET: Excretion
| Clearance (CL): | 4.017 | Half-life (T1/2): | 0.931 |
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ADMET: Toxicity
| hERG Blockers: | 0.024 | Human Hepatotoxicity (H-HT): | 0.129 |
| Drug-inuced Liver Injury (DILI): | 0.882 | AMES Toxicity: | 0.011 |
| Rat Oral Acute Toxicity: | 0.029 | Maximum Recommended Daily Dose: | 0.013 |
| Skin Sensitization: | 0.1 | Carcinogencity: | 0.057 |
| Eye Corrosion: | 0.007 | Eye Irritation: | 0.408 |
| Respiratory Toxicity: | 0.039 |
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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 | ||
 |
D01WJL |  |
0.316 | ||||
|
D0C4YC |  |
0.316 | ||||
|
D0N0RU |  |
0.289 | ||||
|
D0Y7PG |  |
0.282 | ||||
|
D07HBX |  |
0.281 | ||||
|
D0BA6T |  |
0.269 | ||||
|
D0V9EN |  |
0.266 | ||||
|
D02DPU |  |
0.264 | ||||
|
D08HVR |  |
0.258 | ||||
|
D0P7JZ |  |
0.257 | ||||