NPs Basic Information
|
Name |
(2Z,4Z,8E)-6,7-Dihydroxydeca-2,4,8-trienoic acid
|
| Molecular Formula | C10H14O4 | |
| IUPAC Name* |
6,7-dihydroxydeca-2,4,8-trienoicacid
|
|
| SMILES |
CC=CC(O)C(O)C=CC=CC(=O)O
|
|
| InChI |
InChI=1S/C10H14O4/c1-2-5-8(11)9(12)6-3-4-7-10(13)14/h2-9,11-12H,1H3,(H,13,14)/b5-2+,6-3-,7-4-
|
|
| InChIKey |
GUNWGBRUNMUZQF-DCHWYGFDSA-N
|
|
| Synonyms |
NA
|
|
| 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: | 198.22 | ALogp: | 0.5 |
| HBD: | 3 | HBA: | 3 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 77.8 | Aromatic Rings: | 0 |
| Heavy Atoms: | 14 | QED Weighted: | 0.348 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.114 | MDCK Permeability: | 0.00002640 |
| Pgp-inhibitor: | 0.012 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.131 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.005 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.14 | Plasma Protein Binding (PPB): | 84.79% |
| Volume Distribution (VD): | 0.255 | Fu: | 12.00% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.035 | CYP1A2-substrate: | 0.118 |
| CYP2C19-inhibitor: | 0.036 | CYP2C19-substrate: | 0.06 |
| CYP2C9-inhibitor: | 0.014 | CYP2C9-substrate: | 0.928 |
| CYP2D6-inhibitor: | 0.009 | CYP2D6-substrate: | 0.227 |
| CYP3A4-inhibitor: | 0.009 | CYP3A4-substrate: | 0.071 |
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ADMET: Excretion
| Clearance (CL): | 4.937 | Half-life (T1/2): | 0.911 |
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ADMET: Toxicity
| hERG Blockers: | 0.01 | Human Hepatotoxicity (H-HT): | 0.442 |
| Drug-inuced Liver Injury (DILI): | 0.639 | AMES Toxicity: | 0.941 |
| Rat Oral Acute Toxicity: | 0.386 | Maximum Recommended Daily Dose: | 0.475 |
| Skin Sensitization: | 0.927 | Carcinogencity: | 0.833 |
| Eye Corrosion: | 0.92 | Eye Irritation: | 0.975 |
| Respiratory Toxicity: | 0.914 |
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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 | ||
| ENC005821 |  |
0.462 | D08QGD |  |
0.214 | ||
| ENC005820 |  |
0.462 | D0N3NO |  |
0.207 | ||
| ENC002791 |  |
0.458 | D0V9EN |  |
0.200 | ||
| ENC005822 |  |
0.423 | D00DKK |  |
0.185 | ||
| ENC005823 |  |
0.423 | D02DGU |  |
0.185 | ||
| ENC005818 |  |
0.396 | D0G3PI |  |
0.185 | ||
| ENC005819 |  |
0.396 | D06HZY |  |
0.175 | ||
| ENC005840 |  |
0.370 | D05QDC |  |
0.174 | ||
| ENC001541 |  |
0.370 | D0FG6M |  |
0.174 | ||
| ENC005839 |  |
0.321 | D01ZJK |  |
0.172 | ||