NPs Basic Information
|
Name |
(2S,3R,5S)-(-)-2,3-dihydroxytetradecan-5-olide
|
| Molecular Formula | C14H26O4 | |
| IUPAC Name* |
(3S,4R,6S)-3,4-dihydroxy-6-nonyloxan-2-one
|
|
| SMILES |
CCCCCCCCC[C@H]1C[C@H]([C@@H](C(=O)O1)O)O
|
|
| InChI |
InChI=1S/C14H26O4/c1-2-3-4-5-6-7-8-9-11-10-12(15)13(16)14(17)18-11/h11-13,15-16H,2-10H2,1H3/t11-,12+,13-/m0/s1
|
|
| InChIKey |
MCPAMOWRMOWQKU-XQQFMLRXSA-N
|
|
| Synonyms |
DHTO; (2S,3R,5S)-(-)-2,3-dihydroxytetradecan-5-olide
|
|
| CAS | NA | |
| PubChem CID | 10801203 | |
| 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: | 258.35 | ALogp: | 3.6 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 8 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 18 | QED Weighted: | 0.519 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.67 | MDCK Permeability: | 0.00003450 |
| Pgp-inhibitor: | 0.536 | Pgp-substrate: | 0.288 |
| Human Intestinal Absorption (HIA): | 0.056 | 20% Bioavailability (F20%): | 0.973 |
| 30% Bioavailability (F30%): | 0.5 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.455 | Plasma Protein Binding (PPB): | 88.16% |
| Volume Distribution (VD): | 1.268 | Fu: | 12.01% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.026 | CYP1A2-substrate: | 0.399 |
| CYP2C19-inhibitor: | 0.051 | CYP2C19-substrate: | 0.251 |
| CYP2C9-inhibitor: | 0.128 | CYP2C9-substrate: | 0.906 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.101 |
| CYP3A4-inhibitor: | 0.018 | CYP3A4-substrate: | 0.056 |
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ADMET: Excretion
| Clearance (CL): | 5.658 | Half-life (T1/2): | 0.835 |
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ADMET: Toxicity
| hERG Blockers: | 0.038 | Human Hepatotoxicity (H-HT): | 0.198 |
| Drug-inuced Liver Injury (DILI): | 0.185 | AMES Toxicity: | 0.423 |
| Rat Oral Acute Toxicity: | 0.158 | Maximum Recommended Daily Dose: | 0.052 |
| Skin Sensitization: | 0.466 | Carcinogencity: | 0.148 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.182 |
| Respiratory Toxicity: | 0.367 |
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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 | ||
| ENC003844 |  |
0.477 | D0XN8C |  |
0.434 | ||
| ENC004060 |  |
0.477 | D0I4DQ |  |
0.400 | ||
| ENC001162 |  |
0.474 | D03ZJE |  |
0.380 | ||
| ENC003233 |  |
0.473 | D09ANG |  |
0.348 | ||
| ENC000317 |  |
0.444 | D09SRR |  |
0.344 | ||
| ENC000088 |  |
0.431 | D00CTS |  |
0.333 | ||
| ENC000267 |  |
0.421 | D05ATI |  |
0.329 | ||
| ENC000542 |  |
0.418 | D0H2YX |  |
0.317 | ||
| ENC000330 |  |
0.418 | D0V0IX |  |
0.304 | ||
| ENC000493 |  |
0.418 | D0Z5BC |  |
0.303 | ||