NPs Basic Information
|
Name |
Saturnispol E
|
| Molecular Formula | C14H20O5 | |
| IUPAC Name* |
(4S,6S)-6-[(1S,2E,4E)-1,6-dihydroxyhexa-2,4-dienyl]-3,4-dihydroxy-2,4-dimethylcyclohex-2-en-1-one
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|
| SMILES |
CC1=C([C@@](C[C@H](C1=O)[C@H](/C=C/C=C/CO)O)(C)O)O
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|
| InChI |
InChI=1S/C14H20O5/c1-9-12(17)10(8-14(2,19)13(9)18)11(16)6-4-3-5-7-15/h3-6,10-11,15-16,18-19H,7-8H2,1-2H3/b5-3+,6-4+/t10-,11-,14-/m0/s1
|
|
| InChIKey |
WRUJBTZLBJOFTK-AKSDXRFJSA-N
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|
| Synonyms |
Saturnispol E
|
|
| CAS | NA | |
| PubChem CID | 139590670 | |
| 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: | 268.3 | ALogp: | -0.1 |
| HBD: | 4 | HBA: | 5 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 98.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 19 | QED Weighted: | 0.571 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.369 | MDCK Permeability: | 0.00218410 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.859 |
| Human Intestinal Absorption (HIA): | 0.011 | 20% Bioavailability (F20%): | 0.021 |
| 30% Bioavailability (F30%): | 0.01 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.392 | Plasma Protein Binding (PPB): | 21.24% |
| Volume Distribution (VD): | 0.409 | Fu: | 65.67% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.006 | CYP1A2-substrate: | 0.657 |
| CYP2C19-inhibitor: | 0.014 | CYP2C19-substrate: | 0.285 |
| CYP2C9-inhibitor: | 0.004 | CYP2C9-substrate: | 0.767 |
| CYP2D6-inhibitor: | 0.001 | CYP2D6-substrate: | 0.124 |
| CYP3A4-inhibitor: | 0.039 | CYP3A4-substrate: | 0.127 |
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ADMET: Excretion
| Clearance (CL): | 2.916 | Half-life (T1/2): | 0.797 |
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ADMET: Toxicity
| hERG Blockers: | 0.023 | Human Hepatotoxicity (H-HT): | 0.186 |
| Drug-inuced Liver Injury (DILI): | 0.883 | AMES Toxicity: | 0.01 |
| Rat Oral Acute Toxicity: | 0.744 | Maximum Recommended Daily Dose: | 0.092 |
| Skin Sensitization: | 0.474 | Carcinogencity: | 0.886 |
| Eye Corrosion: | 0.938 | Eye Irritation: | 0.908 |
| Respiratory Toxicity: | 0.963 |
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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 | ||
| ENC003891 |  |
0.384 | D0H6VY |  |
0.229 | ||
| ENC003885 |  |
0.338 | D07AHW |  |
0.227 | ||
| ENC003757 |  |
0.316 | D0S7WX |  |
0.189 | ||
| ENC004049 |  |
0.297 | D0N3NO |  |
0.181 | ||
| ENC003889 |  |
0.292 | D06FEA |  |
0.178 | ||
| ENC003887 |  |
0.276 | D0YH0N |  |
0.178 | ||
| ENC005984 |  |
0.270 | D01QUS |  |
0.177 | ||
| ENC003886 |  |
0.269 | D02GAC |  |
0.174 | ||
| ENC002848 |  |
0.258 | D04VIS |  |
0.168 | ||
| ENC003665 |  |
0.248 | D03BLF |  |
0.168 | ||