NPs Basic Information
|
Name |
(8e,12z)-10,11-Dihydroxyoctadeca-8,12-dienoic acid
|
| Molecular Formula | C18H32O4 | |
| IUPAC Name* |
(8E,12Z)-10,11-dihydroxyoctadeca-8,12-dienoic acid
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|
| SMILES |
CCCCC/C=C\C(C(/C=C/CCCCCCC(=O)O)O)O
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|
| InChI |
InChI=1S/C18H32O4/c1-2-3-4-7-10-13-16(19)17(20)14-11-8-5-6-9-12-15-18(21)22/h10-11,13-14,16-17,19-20H,2-9,12,15H2,1H3,(H,21,22)/b13-10-,14-11+
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|
| InChIKey |
GJGSSMGEAZMVTN-FXYWYECCSA-N
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|
| Synonyms |
(8e,12z)-10,11-dihydroxyoctadeca-8,12-dienoic acid
|
|
| CAS | NA | |
| PubChem CID | 138393168 | |
| 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: | 312.4 | ALogp: | 4.1 |
| HBD: | 3 | HBA: | 4 |
| Rotatable Bonds: | 14 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 77.8 | Aromatic Rings: | 0 |
| Heavy Atoms: | 22 | QED Weighted: | 0.326 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.38 | MDCK Permeability: | 0.00006110 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.884 | 20% Bioavailability (F20%): | 0.999 |
| 30% Bioavailability (F30%): | 1 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.077 | Plasma Protein Binding (PPB): | 98.51% |
| Volume Distribution (VD): | 0.364 | Fu: | 1.37% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.064 | CYP1A2-substrate: | 0.339 |
| CYP2C19-inhibitor: | 0.026 | CYP2C19-substrate: | 0.274 |
| CYP2C9-inhibitor: | 0.056 | CYP2C9-substrate: | 0.993 |
| CYP2D6-inhibitor: | 0.008 | CYP2D6-substrate: | 0.365 |
| CYP3A4-inhibitor: | 0.014 | CYP3A4-substrate: | 0.021 |
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ADMET: Excretion
| Clearance (CL): | 1.979 | Half-life (T1/2): | 0.898 |
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ADMET: Toxicity
| hERG Blockers: | 0.024 | Human Hepatotoxicity (H-HT): | 0.442 |
| Drug-inuced Liver Injury (DILI): | 0.033 | AMES Toxicity: | 0.007 |
| Rat Oral Acute Toxicity: | 0.12 | Maximum Recommended Daily Dose: | 0.046 |
| Skin Sensitization: | 0.652 | Carcinogencity: | 0.039 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.025 |
| Respiratory Toxicity: | 0.482 |
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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 | ||
| ENC004759 |  |
1.000 | D0O1TC |  |
0.570 | ||
| ENC001554 |  |
0.631 | D0UE9X |  |
0.532 | ||
| ENC001099 |  |
0.623 | D0O1PH |  |
0.530 | ||
| ENC001589 |  |
0.623 | D0I4DQ |  |
0.444 | ||
| ENC001535 |  |
0.616 | D0Z5BC |  |
0.426 | ||
| ENC001584 |  |
0.616 | D09SRR |  |
0.417 | ||
| ENC001594 |  |
0.616 | D06FEA |  |
0.413 | ||
| ENC001595 |  |
0.616 | D0OR6A |  |
0.406 | ||
| ENC001544 |  |
0.616 | D0XN8C |  |
0.395 | ||
| ENC002562 |  |
0.605 | D04RGA |  |
0.364 | ||