NPs Basic Information
|
Name |
1-Undecene-2,3-dicarboxylic acid
|
| Molecular Formula | C13H22O4 | |
| IUPAC Name* |
2-methylidene-3-octylbutanedioic acid
|
|
| SMILES |
CCCCCCCCC(C(=C)C(=O)O)C(=O)O
|
|
| InChI |
InChI=1S/C13H22O4/c1-3-4-5-6-7-8-9-11(13(16)17)10(2)12(14)15/h11H,2-9H2,1H3,(H,14,15)(H,16,17)
|
|
| InChIKey |
KXSQPJOPEPZWIA-UHFFFAOYSA-N
|
|
| Synonyms |
SCHEMBL9227679; 1-undecen-2,3-dicarboxylic acid; 1-Undecene-2,3-dicarboxylic acid
|
|
| CAS | NA | |
| PubChem CID | 13986108 | |
| 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: | 242.31 | ALogp: | 4.0 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 10 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 74.6 | Aromatic Rings: | 0 |
| Heavy Atoms: | 17 | QED Weighted: | 0.45 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.588 | MDCK Permeability: | 0.00031315 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.083 | 20% Bioavailability (F20%): | 0.001 |
| 30% Bioavailability (F30%): | 0.015 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.602 | Plasma Protein Binding (PPB): | 94.36% |
| Volume Distribution (VD): | 0.334 | Fu: | 3.73% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.018 | CYP1A2-substrate: | 0.115 |
| CYP2C19-inhibitor: | 0.024 | CYP2C19-substrate: | 0.073 |
| CYP2C9-inhibitor: | 0.007 | CYP2C9-substrate: | 0.944 |
| CYP2D6-inhibitor: | 0.011 | CYP2D6-substrate: | 0.084 |
| CYP3A4-inhibitor: | 0.008 | CYP3A4-substrate: | 0.007 |
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ADMET: Excretion
| Clearance (CL): | 1.885 | Half-life (T1/2): | 0.854 |
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ADMET: Toxicity
| hERG Blockers: | 0.004 | Human Hepatotoxicity (H-HT): | 0.143 |
| Drug-inuced Liver Injury (DILI): | 0.052 | AMES Toxicity: | 0.001 |
| Rat Oral Acute Toxicity: | 0.262 | Maximum Recommended Daily Dose: | 0.006 |
| Skin Sensitization: | 0.499 | Carcinogencity: | 0.028 |
| Eye Corrosion: | 0.981 | Eye Irritation: | 0.988 |
| Respiratory Toxicity: | 0.141 |
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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 | ||
| ENC002150 |  |
0.867 | D0E4WR |  |
0.455 | ||
| ENC002389 |  |
0.638 | D0Z5BC |  |
0.350 | ||
| ENC000263 |  |
0.500 | D0D9NY |  |
0.350 | ||
| ENC001612 |  |
0.483 | D0I4DQ |  |
0.341 | ||
| ENC000088 |  |
0.472 | D0AY9Q |  |
0.338 | ||
| ENC000075 |  |
0.455 | D0XN8C |  |
0.333 | ||
| ENC000270 |  |
0.446 | D03ZJE |  |
0.333 | ||
| ENC000451 |  |
0.442 | D05ATI |  |
0.314 | ||
| ENC000030 |  |
0.440 | D0O1PH |  |
0.306 | ||
| ENC000049 |  |
0.429 | D09SRR |  |
0.304 | ||