NPs Basic Information
|
Name |
Solanapyrone Q
|
| Molecular Formula | C16H20O2 | |
| IUPAC Name* |
2-[(1R,2S,4aR,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]pyran-4-one
|
|
| SMILES |
C[C@H]1C=C[C@H]2CCCC[C@H]2[C@@H]1C3=CC(=O)C=CO3
|
|
| InChI |
InChI=1S/C16H20O2/c1-11-6-7-12-4-2-3-5-14(12)16(11)15-10-13(17)8-9-18-15/h6-12,14,16H,2-5H2,1H3/t11-,12+,14+,16+/m0/s1
|
|
| InChIKey |
BVLXMXPVFHENSZ-KLZCAUPSSA-N
|
|
| Synonyms |
Solanapyrone Q
|
|
| CAS | NA | |
| PubChem CID | 139587720 | |
| 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: | 244.33 | ALogp: | 3.7 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 26.3 | Aromatic Rings: | 3 |
| Heavy Atoms: | 18 | QED Weighted: | 0.684 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.552 | MDCK Permeability: | 0.00002040 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.427 |
| 30% Bioavailability (F30%): | 0.107 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.079 | Plasma Protein Binding (PPB): | 95.40% |
| Volume Distribution (VD): | 2.249 | Fu: | 3.58% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.826 | CYP1A2-substrate: | 0.871 |
| CYP2C19-inhibitor: | 0.808 | CYP2C19-substrate: | 0.633 |
| CYP2C9-inhibitor: | 0.661 | CYP2C9-substrate: | 0.231 |
| CYP2D6-inhibitor: | 0.066 | CYP2D6-substrate: | 0.41 |
| CYP3A4-inhibitor: | 0.919 | CYP3A4-substrate: | 0.274 |
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ADMET: Excretion
| Clearance (CL): | 7.192 | Half-life (T1/2): | 0.482 |
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ADMET: Toxicity
| hERG Blockers: | 0.047 | Human Hepatotoxicity (H-HT): | 0.061 |
| Drug-inuced Liver Injury (DILI): | 0.858 | AMES Toxicity: | 0.082 |
| Rat Oral Acute Toxicity: | 0.462 | Maximum Recommended Daily Dose: | 0.131 |
| Skin Sensitization: | 0.191 | Carcinogencity: | 0.474 |
| Eye Corrosion: | 0.89 | Eye Irritation: | 0.925 |
| Respiratory Toxicity: | 0.949 |
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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 | ||
| ENC002059 |  |
0.563 | D07GRH |  |
0.253 | ||
| ENC002108 |  |
0.541 | D08MRN |  |
0.230 | ||
| ENC000866 |  |
0.541 | D00ZFP |  |
0.225 | ||
| ENC003708 |  |
0.519 | D0M0AM |  |
0.219 | ||
| ENC000978 |  |
0.500 | D02PPN |  |
0.217 | ||
| ENC003771 |  |
0.395 | D07WFK |  |
0.215 | ||
| ENC003767 |  |
0.327 | D04UZT |  |
0.215 | ||
| ENC001414 |  |
0.325 | D02QCD |  |
0.214 | ||
| ENC001860 |  |
0.301 | D0L9ZR |  |
0.214 | ||
| ENC002200 |  |
0.297 | D0U0XD |  |
0.214 | ||