NPs Basic Information
|
Name |
Saturnispol F
|
| Molecular Formula | C14H18O5 | |
| IUPAC Name* |
(5S)-4-hydroxy-5-[(4E,6E)-8-hydroxy-3-oxoocta-4,6-dienyl]-3,5-dimethylfuran-2-one
|
|
| SMILES |
CC1=C([C@](OC1=O)(C)CCC(=O)/C=C/C=C/CO)O
|
|
| InChI |
InChI=1S/C14H18O5/c1-10-12(17)14(2,19-13(10)18)8-7-11(16)6-4-3-5-9-15/h3-6,15,17H,7-9H2,1-2H3/b5-3+,6-4+/t14-/m0/s1
|
|
| InChIKey |
JGLRCUKABZRXIW-NWHMWQLCSA-N
|
|
| Synonyms |
Saturnispol F
|
|
| CAS | NA | |
| PubChem CID | 139590671 | |
| 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: | 266.29 | ALogp: | 0.4 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 83.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 19 | QED Weighted: | 0.437 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.572 | MDCK Permeability: | 0.00002360 |
| Pgp-inhibitor: | 0.98 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.013 |
| 30% Bioavailability (F30%): | 0.138 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.91 | Plasma Protein Binding (PPB): | 47.78% |
| Volume Distribution (VD): | 0.64 | Fu: | 75.51% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.006 | CYP1A2-substrate: | 0.687 |
| CYP2C19-inhibitor: | 0.021 | CYP2C19-substrate: | 0.285 |
| CYP2C9-inhibitor: | 0.006 | CYP2C9-substrate: | 0.073 |
| CYP2D6-inhibitor: | 0.002 | CYP2D6-substrate: | 0.077 |
| CYP3A4-inhibitor: | 0.068 | CYP3A4-substrate: | 0.382 |
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ADMET: Excretion
| Clearance (CL): | 6.952 | Half-life (T1/2): | 0.832 |
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ADMET: Toxicity
| hERG Blockers: | 0.013 | Human Hepatotoxicity (H-HT): | 0.045 |
| Drug-inuced Liver Injury (DILI): | 0.09 | AMES Toxicity: | 0.857 |
| Rat Oral Acute Toxicity: | 0.139 | Maximum Recommended Daily Dose: | 0.755 |
| Skin Sensitization: | 0.937 | Carcinogencity: | 0.771 |
| Eye Corrosion: | 0.99 | Eye Irritation: | 0.902 |
| Respiratory Toxicity: | 0.919 |
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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 | ||
| ENC003757 |  |
0.507 | D0H6VY |  |
0.243 | ||
| ENC003890 |  |
0.384 | D0S7WX |  |
0.200 | ||
| ENC003885 |  |
0.353 | D09JBP |  |
0.197 | ||
| ENC005696 |  |
0.330 | D0WY9N |  |
0.188 | ||
| ENC005386 |  |
0.320 | D03ZFG |  |
0.188 | ||
| ENC002761 |  |
0.320 | D0X7JN |  |
0.187 | ||
| ENC002848 |  |
0.317 | D03VFL |  |
0.183 | ||
| ENC004085 |  |
0.315 | D00DKK |  |
0.183 | ||
| ENC003579 |  |
0.315 | D02DGU |  |
0.183 | ||
| ENC002687 |  |
0.315 | D0G3PI |  |
0.183 | ||