NPs Basic Information
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Name |
4-hydroxy-3-prenybenzoic acid
|
| Molecular Formula | C12H14O3 | |
| IUPAC Name* |
4-hydroxy-3-(3-methylbut-2-enyl)benzoicacid
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|
| SMILES |
CC(C)=CCc1cc(C(=O)O)ccc1O
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|
| InChI |
InChI=1S/C12H14O3/c1-8(2)3-4-9-7-10(12(14)15)5-6-11(9)13/h3,5-7,13H,4H2,1-2H3,(H,14,15)
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|
| InChIKey |
LBSJJNAMGVDGCU-UHFFFAOYSA-N
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|
| Synonyms |
NA
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|
| 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: | 206.24 | ALogp: | 2.6 |
| HBD: | 2 | HBA: | 2 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 57.5 | Aromatic Rings: | 1 |
| Heavy Atoms: | 15 | QED Weighted: | 0.745 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.908 | MDCK Permeability: | 0.00001330 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.006 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.14 |
| 30% Bioavailability (F30%): | 0.045 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.173 | Plasma Protein Binding (PPB): | 94.38% |
| Volume Distribution (VD): | 0.432 | Fu: | 6.52% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.157 | CYP1A2-substrate: | 0.124 |
| CYP2C19-inhibitor: | 0.057 | CYP2C19-substrate: | 0.052 |
| CYP2C9-inhibitor: | 0.166 | CYP2C9-substrate: | 0.15 |
| CYP2D6-inhibitor: | 0.139 | CYP2D6-substrate: | 0.111 |
| CYP3A4-inhibitor: | 0.052 | CYP3A4-substrate: | 0.073 |
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ADMET: Excretion
| Clearance (CL): | 9.487 | Half-life (T1/2): | 0.936 |
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ADMET: Toxicity
| hERG Blockers: | 0.017 | Human Hepatotoxicity (H-HT): | 0.787 |
| Drug-inuced Liver Injury (DILI): | 0.919 | AMES Toxicity: | 0.007 |
| Rat Oral Acute Toxicity: | 0.264 | Maximum Recommended Daily Dose: | 0.013 |
| Skin Sensitization: | 0.277 | Carcinogencity: | 0.142 |
| Eye Corrosion: | 0.022 | Eye Irritation: | 0.936 |
| Respiratory Toxicity: | 0.179 |
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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 | ||
 |
D0C4YC |  |
0.380 | ||||
|
D01WJL |  |
0.353 | ||||
|
D0V9EN |  |
0.339 | ||||
|
D0BA6T |  |
0.339 | ||||
|
D08HVR |  |
0.328 | ||||
|
D0P7JZ |  |
0.323 | ||||
|
D07HBX |  |
0.314 | ||||
|
D0U0OT |  |
0.311 | ||||
|
D0Y6KO |  |
0.303 | ||||
|
D0I3RO |  |
0.295 | ||||