NPs Basic Information
|
Name |
Saturnispol H
|
| Molecular Formula | C11H12O4 | |
| IUPAC Name* |
4-hydroxy-6-[(1E,3E)-5-hydroxypenta-1,3-dienyl]-3-methylpyran-2-one
|
|
| SMILES |
CC1=C(C=C(OC1=O)/C=C/C=C/CO)O
|
|
| InChI |
InChI=1S/C11H12O4/c1-8-10(13)7-9(15-11(8)14)5-3-2-4-6-12/h2-5,7,12-13H,6H2,1H3/b4-2+,5-3+
|
|
| InChIKey |
WFMDIXFEJCSMIL-ZUVMSYQZSA-N
|
|
| Synonyms |
Saturnispol H
|
|
| CAS | NA | |
| PubChem CID | 139590665 | |
| 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: | 208.21 | ALogp: | 0.9 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 15 | QED Weighted: | 0.741 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.828 | MDCK Permeability: | 0.00001580 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.055 |
| Human Intestinal Absorption (HIA): | 0.015 | 20% Bioavailability (F20%): | 0.344 |
| 30% Bioavailability (F30%): | 0.989 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.025 | Plasma Protein Binding (PPB): | 76.80% |
| Volume Distribution (VD): | 0.531 | Fu: | 32.01% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.582 | CYP1A2-substrate: | 0.416 |
| CYP2C19-inhibitor: | 0.095 | CYP2C19-substrate: | 0.062 |
| CYP2C9-inhibitor: | 0.053 | CYP2C9-substrate: | 0.973 |
| CYP2D6-inhibitor: | 0.062 | CYP2D6-substrate: | 0.902 |
| CYP3A4-inhibitor: | 0.093 | CYP3A4-substrate: | 0.131 |
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ADMET: Excretion
| Clearance (CL): | 5.834 | Half-life (T1/2): | 0.804 |
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ADMET: Toxicity
| hERG Blockers: | 0.055 | Human Hepatotoxicity (H-HT): | 0.465 |
| Drug-inuced Liver Injury (DILI): | 0.937 | AMES Toxicity: | 0.023 |
| Rat Oral Acute Toxicity: | 0.068 | Maximum Recommended Daily Dose: | 0.135 |
| Skin Sensitization: | 0.604 | Carcinogencity: | 0.71 |
| Eye Corrosion: | 0.335 | Eye Irritation: | 0.974 |
| Respiratory Toxicity: | 0.083 |
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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 | ||
| ENC003892 |  |
0.608 | D0V9EN |  |
0.206 | ||
| ENC004049 |  |
0.475 | D07MUN |  |
0.194 | ||
| ENC005125 |  |
0.426 | D05QDC |  |
0.193 | ||
| ENC002813 |  |
0.415 | D06JGH |  |
0.186 | ||
| ENC004050 |  |
0.403 | D0E9CD |  |
0.183 | ||
| ENC006097 |  |
0.389 | D0B1IP |  |
0.181 | ||
| ENC004148 |  |
0.377 | D07AHW |  |
0.180 | ||
| ENC004625 |  |
0.362 | D0BA6T |  |
0.176 | ||
| ENC004559 |  |
0.361 | D0CL9S |  |
0.176 | ||
| ENC003891 |  |
0.353 | D0N0OU |  |
0.175 | ||