NPs Basic Information
|
Name |
isobutyl (S)-2,4-dihydroxy-6-(8-hydroxynonyl)benzoate
|
| Molecular Formula | C20H32O5 | |
| IUPAC Name* |
2-methylpropyl2,4-dihydroxy-6-(8-hydroxynonyl)benzoate
|
|
| SMILES |
CC(C)COC(=O)c1c(O)cc(O)cc1CCCCCCCC(C)O
|
|
| InChI |
InChI=1S/C20H32O5/c1-14(2)13-25-20(24)19-16(11-17(22)12-18(19)23)10-8-6-4-5-7-9-15(3)21/h11-12,14-15,21-23H,4-10,13H2,1-3H3/t15-/m0/s1
|
|
| InChIKey |
WZYBWVAXVMWOOW-HNNXBMFYSA-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: | 352.47 | ALogp: | 4.2 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 11 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 87.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 25 | QED Weighted: | 0.395 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.819 | MDCK Permeability: | 0.00002430 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.014 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.992 |
| 30% Bioavailability (F30%): | 0.062 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.365 | Plasma Protein Binding (PPB): | 97.36% |
| Volume Distribution (VD): | 0.924 | Fu: | 2.61% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.921 | CYP1A2-substrate: | 0.342 |
| CYP2C19-inhibitor: | 0.857 | CYP2C19-substrate: | 0.109 |
| CYP2C9-inhibitor: | 0.604 | CYP2C9-substrate: | 0.973 |
| CYP2D6-inhibitor: | 0.889 | CYP2D6-substrate: | 0.237 |
| CYP3A4-inhibitor: | 0.486 | CYP3A4-substrate: | 0.097 |
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ADMET: Excretion
| Clearance (CL): | 9.947 | Half-life (T1/2): | 0.78 |
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ADMET: Toxicity
| hERG Blockers: | 0.054 | Human Hepatotoxicity (H-HT): | 0.031 |
| Drug-inuced Liver Injury (DILI): | 0.146 | AMES Toxicity: | 0.058 |
| Rat Oral Acute Toxicity: | 0.011 | Maximum Recommended Daily Dose: | 0.131 |
| Skin Sensitization: | 0.925 | Carcinogencity: | 0.036 |
| Eye Corrosion: | 0.012 | Eye Irritation: | 0.932 |
| Respiratory Toxicity: | 0.412 |
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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 | ||
| ENC004669 |  |
0.819 | D0G2KD |  |
0.313 | ||
| ENC003741 |  |
0.819 | D0P1RL |  |
0.287 | ||
| ENC004666 |  |
0.740 | D0D9NY |  |
0.272 | ||
| ENC004667 |  |
0.662 | D0L5YV |  |
0.270 | ||
| ENC004670 |  |
0.658 | D0MM8N |  |
0.264 | ||
| ENC004818 |  |
0.633 | D02UFG |  |
0.256 | ||
| ENC004668 |  |
0.625 | D03LGG |  |
0.252 | ||
| ENC004665 |  |
0.623 | D0U5CE |  |
0.252 | ||
| ENC003972 |  |
0.617 | D00FSV |  |
0.252 | ||
| ENC003189 |  |
0.547 | D0I4DQ |  |
0.245 | ||