NPs Basic Information
|
Name |
4-hydroxy-3-[(1R)-1-hydroxy-3-methylbut-3-en-1-yl]benzoic acid
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| Molecular Formula | C12H14O4 | |
| IUPAC Name* |
4-hydroxy-3-[(1R)-1-hydroxy-3-methylbut-3-enyl]benzoic acid
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| SMILES |
CC(=C)C[C@H](C1=C(C=CC(=C1)C(=O)O)O)O
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| InChI |
InChI=1S/C12H14O4/c1-7(2)5-11(14)9-6-8(12(15)16)3-4-10(9)13/h3-4,6,11,13-14H,1,5H2,2H3,(H,15,16)/t11-/m1/s1
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| InChIKey |
OFPYYGDXSALPBI-LLVKDONJSA-N
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| Synonyms |
4-hydroxy-3-[(1R)-1-hydroxy-3-methylbut-3-en-1-yl]benzoic acid
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|
| CAS | NA | |
| PubChem CID | 146684078 | |
| 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: | 222.24 | ALogp: | 2.5 |
| HBD: | 3 | HBA: | 4 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 77.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 16 | QED Weighted: | 0.684 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.155 | MDCK Permeability: | 0.00000744 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.031 | 20% Bioavailability (F20%): | 0.922 |
| 30% Bioavailability (F30%): | 0.491 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.07 | Plasma Protein Binding (PPB): | 53.93% |
| Volume Distribution (VD): | 0.579 | Fu: | 53.53% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.039 | CYP1A2-substrate: | 0.095 |
| CYP2C19-inhibitor: | 0.028 | CYP2C19-substrate: | 0.051 |
| CYP2C9-inhibitor: | 0.09 | CYP2C9-substrate: | 0.124 |
| CYP2D6-inhibitor: | 0.013 | CYP2D6-substrate: | 0.132 |
| CYP3A4-inhibitor: | 0.026 | CYP3A4-substrate: | 0.084 |
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ADMET: Excretion
| Clearance (CL): | 4.678 | Half-life (T1/2): | 0.907 |
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ADMET: Toxicity
| hERG Blockers: | 0.021 | Human Hepatotoxicity (H-HT): | 0.528 |
| Drug-inuced Liver Injury (DILI): | 0.808 | AMES Toxicity: | 0.014 |
| Rat Oral Acute Toxicity: | 0.484 | Maximum Recommended Daily Dose: | 0.92 |
| Skin Sensitization: | 0.096 | Carcinogencity: | 0.66 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.882 |
| Respiratory Toxicity: | 0.153 |
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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 | ||
| ENC005851 |  |
0.519 | D0C4YC |  |
0.365 | ||
| ENC000002 |  |
0.511 | D08HVR |  |
0.362 | ||
| ENC004987 |  |
0.491 | D04PHC |  |
0.351 | ||
| ENC001090 |  |
0.491 | D0I3RO |  |
0.350 | ||
| ENC002688 |  |
0.484 | D0BA6T |  |
0.350 | ||
| ENC000296 |  |
0.480 | D07MOX |  |
0.345 | ||
| ENC005712 |  |
0.466 | D01WJL |  |
0.340 | ||
| ENC004194 |  |
0.453 | D0P7JZ |  |
0.333 | ||
| ENC005625 |  |
0.438 | D0V9EN |  |
0.328 | ||
| ENC004195 |  |
0.431 | D0I8FI |  |
0.323 | ||