NPs Basic Information
|
Name |
3-Hydroxy-4-[(1S)-1-hydroxy-1,5-dimethyl-5-hexenyl]benzoic acid
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| Molecular Formula | C15H20O4 | |
| IUPAC Name* |
3-hydroxy-4-[(2S)-2-hydroxy-6-methylhept-6-en-2-yl]benzoic acid
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|
| SMILES |
CC(=C)CCC[C@@](C)(C1=C(C=C(C=C1)C(=O)O)O)O
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| InChI |
InChI=1S/C15H20O4/c1-10(2)5-4-8-15(3,19)12-7-6-11(14(17)18)9-13(12)16/h6-7,9,16,19H,1,4-5,8H2,2-3H3,(H,17,18)/t15-/m0/s1
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|
| InChIKey |
CUAGAFVIRMPUAL-HNNXBMFYSA-N
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|
| Synonyms |
11-DEHYDROSYDONIC ACID; CHEMBL1094138; (S)-(+)-11-dehydrosydonic acid; 3-Hydroxy-4-[(1S)-1-hydroxy-1,5-dimethyl-5-hexenyl]benzoic acid
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|
| CAS | NA | |
| PubChem CID | 46831972 | |
| ChEMBL ID | CHEMBL1094138 |
*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: | 264.32 | ALogp: | 3.4 |
| HBD: | 3 | HBA: | 4 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 77.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 19 | QED Weighted: | 0.682 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.84 | MDCK Permeability: | 0.00001380 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.804 |
| 30% Bioavailability (F30%): | 0.01 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.094 | Plasma Protein Binding (PPB): | 58.70% |
| Volume Distribution (VD): | 0.5 | Fu: | 45.57% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.028 | CYP1A2-substrate: | 0.535 |
| CYP2C19-inhibitor: | 0.031 | CYP2C19-substrate: | 0.056 |
| CYP2C9-inhibitor: | 0.081 | CYP2C9-substrate: | 0.097 |
| CYP2D6-inhibitor: | 0.014 | CYP2D6-substrate: | 0.136 |
| CYP3A4-inhibitor: | 0.051 | CYP3A4-substrate: | 0.092 |
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ADMET: Excretion
| Clearance (CL): | 5.17 | Half-life (T1/2): | 0.88 |
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ADMET: Toxicity
| hERG Blockers: | 0.035 | Human Hepatotoxicity (H-HT): | 0.434 |
| Drug-inuced Liver Injury (DILI): | 0.651 | AMES Toxicity: | 0.006 |
| Rat Oral Acute Toxicity: | 0.042 | Maximum Recommended Daily Dose: | 0.033 |
| Skin Sensitization: | 0.057 | Carcinogencity: | 0.046 |
| Eye Corrosion: | 0.01 | Eye Irritation: | 0.736 |
| Respiratory Toxicity: | 0.06 |
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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 | ||
| ENC002564 |  |
0.695 | D0BA6T |  |
0.328 | ||
| ENC002565 |  |
0.672 | D0P7JZ |  |
0.314 | ||
| ENC002383 |  |
0.672 | D05VIX |  |
0.307 | ||
| ENC005624 |  |
0.661 | D0Y6KO |  |
0.297 | ||
| ENC004442 |  |
0.661 | D01WJL |  |
0.295 | ||
| ENC005625 |  |
0.639 | D0C4YC |  |
0.295 | ||
| ENC003302 |  |
0.594 | D08HVR |  |
0.279 | ||
| ENC003717 |  |
0.515 | D0V9EN |  |
0.269 | ||
| ENC004194 |  |
0.485 | D0K5CB |  |
0.267 | ||
| ENC004146 |  |
0.484 | D02ZJI |  |
0.267 | ||