NPs Basic Information
|
Name |
Solanapyrone R
|
| Molecular Formula | C19H24O4 | |
| IUPAC Name* |
6-[(1R,2S,4aR,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-4-ethoxy-2-oxopyran-3-carbaldehyde
|
|
| SMILES |
CCOC1=C(C(=O)OC(=C1)[C@@H]2[C@H](C=C[C@@H]3[C@H]2CCCC3)C)C=O
|
|
| InChI |
InChI=1S/C19H24O4/c1-3-22-16-10-17(23-19(21)15(16)11-20)18-12(2)8-9-13-6-4-5-7-14(13)18/h8-14,18H,3-7H2,1-2H3/t12-,13+,14+,18+/m0/s1
|
|
| InChIKey |
KCOWVKVOYPFKNH-HNSFDTNUSA-N
|
|
| Synonyms |
Solanapyrone R
|
|
| CAS | NA | |
| PubChem CID | 139586821 | |
| 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: | 316.4 | ALogp: | 4.0 |
| HBD: | 0 | HBA: | 4 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 52.6 | Aromatic Rings: | 3 |
| Heavy Atoms: | 23 | QED Weighted: | 0.602 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.664 | MDCK Permeability: | 0.00002790 |
| Pgp-inhibitor: | 0.014 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.543 |
| 30% Bioavailability (F30%): | 0.836 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.123 | Plasma Protein Binding (PPB): | 97.25% |
| Volume Distribution (VD): | 2.314 | Fu: | 3.01% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.871 | CYP1A2-substrate: | 0.841 |
| CYP2C19-inhibitor: | 0.87 | CYP2C19-substrate: | 0.779 |
| CYP2C9-inhibitor: | 0.852 | CYP2C9-substrate: | 0.358 |
| CYP2D6-inhibitor: | 0.057 | CYP2D6-substrate: | 0.57 |
| CYP3A4-inhibitor: | 0.906 | CYP3A4-substrate: | 0.291 |
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ADMET: Excretion
| Clearance (CL): | 2.471 | Half-life (T1/2): | 0.079 |
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ADMET: Toxicity
| hERG Blockers: | 0.015 | Human Hepatotoxicity (H-HT): | 0.108 |
| Drug-inuced Liver Injury (DILI): | 0.698 | AMES Toxicity: | 0.049 |
| Rat Oral Acute Toxicity: | 0.343 | Maximum Recommended Daily Dose: | 0.437 |
| Skin Sensitization: | 0.129 | Carcinogencity: | 0.586 |
| Eye Corrosion: | 0.249 | Eye Irritation: | 0.34 |
| Respiratory Toxicity: | 0.911 |
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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 | ||
| ENC000866 |  |
0.841 | D07GRH |  |
0.230 | ||
| ENC002059 |  |
0.746 | D0VA0I |  |
0.226 | ||
| ENC000978 |  |
0.684 | D0W8SB |  |
0.216 | ||
| ENC002108 |  |
0.671 | D0K7LU |  |
0.213 | ||
| ENC003756 |  |
0.519 | D0D2VS |  |
0.212 | ||
| ENC003771 |  |
0.337 | D0U0XD |  |
0.211 | ||
| ENC003767 |  |
0.325 | D0C7JF |  |
0.210 | ||
| ENC001414 |  |
0.292 | D0T0LU |  |
0.209 | ||
| ENC001860 |  |
0.260 | D07VBA |  |
0.209 | ||
| ENC005476 |  |
0.257 | D06WTZ |  |
0.208 | ||