NPs Basic Information
|
Name |
Saturnispol G
|
| Molecular Formula | C11H14O4 | |
| IUPAC Name* |
4-hydroxy-6-[(E)-5-hydroxypent-1-enyl]-3-methylpyran-2-one
|
|
| SMILES |
CC1=C(C=C(OC1=O)/C=C/CCCO)O
|
|
| InChI |
InChI=1S/C11H14O4/c1-8-10(13)7-9(15-11(8)14)5-3-2-4-6-12/h3,5,7,12-13H,2,4,6H2,1H3/b5-3+
|
|
| InChIKey |
KJCJJQPMDJPSQG-HWKANZROSA-N
|
|
| Synonyms |
Saturnispol G
|
|
| CAS | NA | |
| PubChem CID | 139590672 | |
| 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: | 210.23 | ALogp: | 1.1 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 15 | QED Weighted: | 0.745 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.743 | MDCK Permeability: | 0.00002300 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.679 |
| Human Intestinal Absorption (HIA): | 0.04 | 20% Bioavailability (F20%): | 0.026 |
| 30% Bioavailability (F30%): | 0.743 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.308 | Plasma Protein Binding (PPB): | 87.79% |
| Volume Distribution (VD): | 0.487 | Fu: | 26.81% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.639 | CYP1A2-substrate: | 0.875 |
| CYP2C19-inhibitor: | 0.119 | CYP2C19-substrate: | 0.12 |
| CYP2C9-inhibitor: | 0.077 | CYP2C9-substrate: | 0.892 |
| CYP2D6-inhibitor: | 0.012 | CYP2D6-substrate: | 0.799 |
| CYP3A4-inhibitor: | 0.026 | CYP3A4-substrate: | 0.183 |
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ADMET: Excretion
| Clearance (CL): | 9.286 | Half-life (T1/2): | 0.878 |
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ADMET: Toxicity
| hERG Blockers: | 0.037 | Human Hepatotoxicity (H-HT): | 0.67 |
| Drug-inuced Liver Injury (DILI): | 0.352 | AMES Toxicity: | 0.01 |
| Rat Oral Acute Toxicity: | 0.058 | Maximum Recommended Daily Dose: | 0.063 |
| Skin Sensitization: | 0.92 | Carcinogencity: | 0.66 |
| Eye Corrosion: | 0.674 | Eye Irritation: | 0.941 |
| Respiratory Toxicity: | 0.057 |
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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 | ||
| ENC003885 |  |
0.608 | D03LGG |  |
0.229 | ||
| ENC004050 |  |
0.475 | D0U5CE |  |
0.229 | ||
| ENC004625 |  |
0.436 | D07MUN |  |
0.213 | ||
| ENC005125 |  |
0.426 | D0V9EN |  |
0.206 | ||
| ENC002813 |  |
0.415 | D0EP8X |  |
0.204 | ||
| ENC004051 |  |
0.403 | D06JGH |  |
0.186 | ||
| ENC004199 |  |
0.397 | D0T7OW |  |
0.183 | ||
| ENC006097 |  |
0.389 | D0E9CD |  |
0.183 | ||
| ENC004559 |  |
0.383 | D0YH0N |  |
0.183 | ||
| ENC004049 |  |
0.381 | D0O1UZ |  |
0.182 | ||