NPs Basic Information
|
Name |
Cytospone E
|
| Molecular Formula | C12H18O5 | |
| IUPAC Name* |
6-(1,2-dihydroxypentyl)-4-methoxy-5-methylpyran-2-one
|
|
| SMILES |
CCCC(O)C(O)c1oc(=O)cc(OC)c1C
|
|
| InChI |
InChI=1S/C12H18O5/c1-4-5-8(13)11(15)12-7(2)9(16-3)6-10(14)17-12/h6,8,11,13,15H,4-5H2,1-3H3/t8-,11+/m1/s1
|
|
| InChIKey |
LYHDGMCYBJZQGO-KCJUWKMLSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 242.27 | ALogp: | 1.2 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 79.9 | Aromatic Rings: | 1 |
| Heavy Atoms: | 17 | QED Weighted: | 0.82 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.823 | MDCK Permeability: | 0.00010316 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.535 |
| Human Intestinal Absorption (HIA): | 0.055 | 20% Bioavailability (F20%): | 0.011 |
| 30% Bioavailability (F30%): | 0.268 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.706 | Plasma Protein Binding (PPB): | 77.72% |
| Volume Distribution (VD): | 0.912 | Fu: | 26.00% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.081 | CYP1A2-substrate: | 0.913 |
| CYP2C19-inhibitor: | 0.03 | CYP2C19-substrate: | 0.862 |
| CYP2C9-inhibitor: | 0.013 | CYP2C9-substrate: | 0.698 |
| CYP2D6-inhibitor: | 0.009 | CYP2D6-substrate: | 0.473 |
| CYP3A4-inhibitor: | 0.007 | CYP3A4-substrate: | 0.211 |
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ADMET: Excretion
| Clearance (CL): | 9.29 | Half-life (T1/2): | 0.775 |
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ADMET: Toxicity
| hERG Blockers: | 0.012 | Human Hepatotoxicity (H-HT): | 0.563 |
| Drug-inuced Liver Injury (DILI): | 0.512 | AMES Toxicity: | 0.022 |
| Rat Oral Acute Toxicity: | 0.066 | Maximum Recommended Daily Dose: | 0.021 |
| Skin Sensitization: | 0.077 | Carcinogencity: | 0.043 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.056 |
| Respiratory Toxicity: | 0.026 |
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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 | ||
| ENC001413 |  |
0.640 | D09GYT |  |
0.269 | ||
| ENC003474 |  |
0.600 | D0L5FY |  |
0.241 | ||
| ENC005859 |  |
0.571 | D06REO |  |
0.238 | ||
| ENC005633 |  |
0.524 | D02XJY |  |
0.237 | ||
| ENC001982 |  |
0.518 | D0FA2O |  |
0.227 | ||
| ENC003466 |  |
0.492 | D08VYV |  |
0.222 | ||
| ENC003311 |  |
0.470 | D08HUC |  |
0.216 | ||
| ENC005634 |  |
0.467 | D0Z1WA |  |
0.214 | ||
| ENC003262 |  |
0.456 | D06GCK |  |
0.213 | ||
| ENC004940 |  |
0.441 | D05QDC |  |
0.211 | ||