NPs Basic Information
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Name |
2,3-Dihydroxyoctadecanoic acid
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| Molecular Formula | C18H36O4 | |
| IUPAC Name* |
2,3-dihydroxyoctadecanoic acid
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|
| SMILES |
CCCCCCCCCCCCCCCC(C(C(=O)O)O)O
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|
| InChI |
InChI=1S/C18H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(19)17(20)18(21)22/h16-17,19-20H,2-15H2,1H3,(H,21,22)
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| InChIKey |
UAZFXPRZXKJSFJ-UHFFFAOYSA-N
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|
| Synonyms |
2,3-Dihydroxyoctadecanoic acid; 2,3-Dihydroxystearic acid; 2,3-dihydroxy stearic acid; 2,3-dihydroxy-octadecanoic acid; 68601-97-8; SCHEMBL7083858; DTXSID00334913; 2,3-Dihydroxyoctadecanoic acid #; CHEBI:188217; LMFA02000137
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|
| CAS | 68601-97-8 | |
| PubChem CID | 522305 | |
| 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: | 316.5 | ALogp: | 6.3 |
| HBD: | 3 | HBA: | 4 |
| Rotatable Bonds: | 16 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 77.8 | Aromatic Rings: | 0 |
| Heavy Atoms: | 22 | QED Weighted: | 0.356 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.936 | MDCK Permeability: | 0.00002940 |
| Pgp-inhibitor: | 0.015 | Pgp-substrate: | 0.01 |
| Human Intestinal Absorption (HIA): | 0.052 | 20% Bioavailability (F20%): | 0.999 |
| 30% Bioavailability (F30%): | 0.988 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.743 | Plasma Protein Binding (PPB): | 97.34% |
| Volume Distribution (VD): | 0.833 | Fu: | 1.73% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.069 | CYP1A2-substrate: | 0.164 |
| CYP2C19-inhibitor: | 0.172 | CYP2C19-substrate: | 0.055 |
| CYP2C9-inhibitor: | 0.267 | CYP2C9-substrate: | 0.971 |
| CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.041 |
| CYP3A4-inhibitor: | 0.043 | CYP3A4-substrate: | 0.023 |
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ADMET: Excretion
| Clearance (CL): | 5.215 | Half-life (T1/2): | 0.896 |
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ADMET: Toxicity
| hERG Blockers: | 0.042 | Human Hepatotoxicity (H-HT): | 0.055 |
| Drug-inuced Liver Injury (DILI): | 0.197 | AMES Toxicity: | 0.061 |
| Rat Oral Acute Toxicity: | 0.055 | Maximum Recommended Daily Dose: | 0.018 |
| Skin Sensitization: | 0.327 | Carcinogencity: | 0.03 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.033 |
| Respiratory Toxicity: | 0.408 |
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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 | ||
| ENC000789 |  |
0.714 | D07ILQ |  |
0.592 | ||
| ENC000050 |  |
0.697 | D0Z5SM |  |
0.513 | ||
| ENC002430 |  |
0.679 | D00AOJ |  |
0.488 | ||
| ENC002092 |  |
0.676 | D0O1PH |  |
0.477 | ||
| ENC000356 |  |
0.667 | D00FGR |  |
0.447 | ||
| ENC001217 |  |
0.662 | D05ATI |  |
0.440 | ||
| ENC001200 |  |
0.662 | D0P1RL |  |
0.435 | ||
| ENC000781 |  |
0.662 | D0T9TJ |  |
0.383 | ||
| ENC000466 |  |
0.652 | D00STJ |  |
0.367 | ||
| ENC000489 |  |
0.647 | D0XN8C |  |
0.364 | ||