NPs Basic Information
|
Name |
12-Hydroxy-10-octadecynoic acid
|
| Molecular Formula | C18H32O3 | |
| IUPAC Name* |
12-hydroxyoctadec-10-ynoic acid
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|
| SMILES |
CCCCCCC(C#CCCCCCCCCC(=O)O)O
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|
| InChI |
InChI=1S/C18H32O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h17,19H,2-11,13-14,16H2,1H3,(H,20,21)
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|
| InChIKey |
JPDJPWVEHMJDNA-UHFFFAOYSA-N
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|
| Synonyms |
12-hydroxy-10-octadecynoic acid; 10-Octadecynoic acid, 12-hydroxy-; 12-hydroxyoctadec-10-ynoic acid; CHEBI:165795; LMFA02000219
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|
| CAS | NA | |
| PubChem CID | 5312859 | |
| 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: | 296.4 | ALogp: | 5.5 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 13 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 57.5 | Aromatic Rings: | 0 |
| Heavy Atoms: | 21 | QED Weighted: | 0.371 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.996 | MDCK Permeability: | 0.00003250 |
| Pgp-inhibitor: | 0.192 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.091 | 20% Bioavailability (F20%): | 0.965 |
| 30% Bioavailability (F30%): | 0.981 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.635 | Plasma Protein Binding (PPB): | 97.70% |
| Volume Distribution (VD): | 0.662 | Fu: | 1.02% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.315 | CYP1A2-substrate: | 0.19 |
| CYP2C19-inhibitor: | 0.632 | CYP2C19-substrate: | 0.233 |
| CYP2C9-inhibitor: | 0.52 | CYP2C9-substrate: | 0.991 |
| CYP2D6-inhibitor: | 0.011 | CYP2D6-substrate: | 0.071 |
| CYP3A4-inhibitor: | 0.041 | CYP3A4-substrate: | 0.02 |
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ADMET: Excretion
| Clearance (CL): | 3.496 | Half-life (T1/2): | 0.784 |
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ADMET: Toxicity
| hERG Blockers: | 0.038 | Human Hepatotoxicity (H-HT): | 0.348 |
| Drug-inuced Liver Injury (DILI): | 0.045 | AMES Toxicity: | 0.011 |
| Rat Oral Acute Toxicity: | 0.461 | Maximum Recommended Daily Dose: | 0.978 |
| Skin Sensitization: | 0.941 | Carcinogencity: | 0.336 |
| Eye Corrosion: | 0.713 | Eye Irritation: | 0.94 |
| Respiratory Toxicity: | 0.928 |
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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 | ||
| ENC001613 |  |
0.662 | D0O1PH |  |
0.524 | ||
| ENC000378 |  |
0.651 | D07ILQ |  |
0.469 | ||
| ENC000466 |  |
0.646 | D0XN8C |  |
0.457 | ||
| ENC000102 |  |
0.633 | D0I4DQ |  |
0.422 | ||
| ENC002092 |  |
0.623 | D0Z5BC |  |
0.418 | ||
| ENC000050 |  |
0.618 | D05ATI |  |
0.413 | ||
| ENC000270 |  |
0.610 | D0Z5SM |  |
0.413 | ||
| ENC000356 |  |
0.592 | D0O1TC |  |
0.402 | ||
| ENC001612 |  |
0.585 | D0P1RL |  |
0.398 | ||
| ENC000916 |  |
0.582 | D0E4WR |  |
0.382 | ||