NPs Basic Information
|
Name |
Cladospolide G
|
| Molecular Formula | C14H24O5 | |
| IUPAC Name* |
[(2R)-8-[(2S,3R)-3-hydroxy-5-oxooxolan-2-yl]octan-2-yl] acetate
|
|
| SMILES |
C[C@H](CCCCCC[C@H]1[C@@H](CC(=O)O1)O)OC(=O)C
|
|
| InChI |
InChI=1S/C14H24O5/c1-10(18-11(2)15)7-5-3-4-6-8-13-12(16)9-14(17)19-13/h10,12-13,16H,3-9H2,1-2H3/t10-,12-,13+/m1/s1
|
|
| InChIKey |
IGQDYOZGOLHMSZ-RTXFEEFZSA-N
|
|
| Synonyms |
Cladospolide G
|
|
| CAS | NA | |
| PubChem CID | 146682966 | |
| 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: | 272.34 | ALogp: | 2.1 |
| HBD: | 1 | HBA: | 5 |
| Rotatable Bonds: | 9 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 72.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 19 | QED Weighted: | 0.543 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.652 | MDCK Permeability: | 0.00005230 |
| Pgp-inhibitor: | 0.969 | Pgp-substrate: | 0.005 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.338 |
| 30% Bioavailability (F30%): | 0.965 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.565 | Plasma Protein Binding (PPB): | 74.59% |
| Volume Distribution (VD): | 0.823 | Fu: | 20.34% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.068 | CYP1A2-substrate: | 0.067 |
| CYP2C19-inhibitor: | 0.025 | CYP2C19-substrate: | 0.184 |
| CYP2C9-inhibitor: | 0.021 | CYP2C9-substrate: | 0.405 |
| CYP2D6-inhibitor: | 0.108 | CYP2D6-substrate: | 0.094 |
| CYP3A4-inhibitor: | 0.186 | CYP3A4-substrate: | 0.258 |
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ADMET: Excretion
| Clearance (CL): | 5.186 | Half-life (T1/2): | 0.815 |
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ADMET: Toxicity
| hERG Blockers: | 0.006 | Human Hepatotoxicity (H-HT): | 0.426 |
| Drug-inuced Liver Injury (DILI): | 0.778 | AMES Toxicity: | 0.058 |
| Rat Oral Acute Toxicity: | 0.031 | Maximum Recommended Daily Dose: | 0.238 |
| Skin Sensitization: | 0.941 | Carcinogencity: | 0.676 |
| Eye Corrosion: | 0.494 | Eye Irritation: | 0.551 |
| Respiratory Toxicity: | 0.04 |
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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 | ||
| ENC004082 |  |
0.684 | D0I4DQ |  |
0.344 | ||
| ENC005893 |  |
0.381 | D09ANG |  |
0.313 | ||
| ENC000849 |  |
0.368 | D0N3NO |  |
0.299 | ||
| ENC004268 |  |
0.364 | D0T9TJ |  |
0.282 | ||
| ENC001858 |  |
0.357 | D0XN8C |  |
0.276 | ||
| ENC004452 |  |
0.349 | D06FEA |  |
0.274 | ||
| ENC002066 |  |
0.342 | D0H2YX |  |
0.274 | ||
| ENC003648 |  |
0.341 | D00CTS |  |
0.273 | ||
| ENC003975 |  |
0.341 | D0ZI4H |  |
0.272 | ||
| ENC005793 |  |
0.337 | D0V0IX |  |
0.271 | ||