NPs Basic Information
|
Name |
11-Oxo-9,12-octadecadienoic acid
|
| Molecular Formula | C18H30O3 | |
| IUPAC Name* |
11-oxooctadeca-9,12-dienoicacid
|
|
| SMILES |
CCCCCC=CC(=O)C=CCCCCCCCC(=O)O
|
|
| InChI |
InChI=1S/C18H30O3/c1-2-3-4-8-11-14-17(19)15-12-9-6-5-7-10-13-16-18(20)21/h11-12,14-15H,2-10,13,16H2,1H3,(H,20,21)/b14-11+,15-12+
|
|
| InChIKey |
PQDJTTDGUJFDQI-LCPPQYOVSA-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: | 294.44 | ALogp: | 5.1 |
| HBD: | 1 | HBA: | 2 |
| Rotatable Bonds: | 14 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 54.4 | Aromatic Rings: | 0 |
| Heavy Atoms: | 21 | QED Weighted: | 0.345 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.886 | MDCK Permeability: | 0.00002810 |
| Pgp-inhibitor: | 0.008 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.013 | 20% Bioavailability (F20%): | 0.01 |
| 30% Bioavailability (F30%): | 0.058 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.27 | Plasma Protein Binding (PPB): | 98.61% |
| Volume Distribution (VD): | 0.426 | Fu: | 1.28% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.086 | CYP1A2-substrate: | 0.18 |
| CYP2C19-inhibitor: | 0.072 | CYP2C19-substrate: | 0.162 |
| CYP2C9-inhibitor: | 0.335 | CYP2C9-substrate: | 0.987 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.207 |
| CYP3A4-inhibitor: | 0.054 | CYP3A4-substrate: | 0.033 |
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ADMET: Excretion
| Clearance (CL): | 2.704 | Half-life (T1/2): | 0.861 |
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ADMET: Toxicity
| hERG Blockers: | 0.014 | Human Hepatotoxicity (H-HT): | 0.513 |
| Drug-inuced Liver Injury (DILI): | 0.026 | AMES Toxicity: | 0.044 |
| Rat Oral Acute Toxicity: | 0.023 | Maximum Recommended Daily Dose: | 0.668 |
| Skin Sensitization: | 0.968 | Carcinogencity: | 0.708 |
| Eye Corrosion: | 0.934 | Eye Irritation: | 0.963 |
| 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 | ||
| ENC001099 |  |
0.719 | D0O1TC |  |
0.605 | ||
| ENC001589 |  |
0.719 | D0O1PH |  |
0.582 | ||
| ENC001584 |  |
0.706 | D0UE9X |  |
0.547 | ||
| ENC001544 |  |
0.706 | D0Z5BC |  |
0.462 | ||
| ENC001535 |  |
0.706 | D09SRR |  |
0.457 | ||
| ENC001594 |  |
0.706 | D0OR6A |  |
0.443 | ||
| ENC001595 |  |
0.706 | D0XN8C |  |
0.439 | ||
| ENC001554 |  |
0.677 | D0E4WR |  |
0.424 | ||
| ENC001592 |  |
0.657 | D0I4DQ |  |
0.391 | ||
| ENC001419 |  |
0.657 | D07ILQ |  |
0.368 | ||