NPs Basic Information
|
Name |
Solanapyrone G
|
| Molecular Formula | C17H21NO3 | |
| IUPAC Name* |
6-[(1R,2S,4aR,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-4-amino-2-oxopyran-3-carbaldehyde
|
|
| SMILES |
C[C@H]1C=C[C@H]2CCCC[C@H]2[C@@H]1C3=CC(=C(C(=O)O3)C=O)N
|
|
| InChI |
InChI=1S/C17H21NO3/c1-10-6-7-11-4-2-3-5-12(11)16(10)15-8-14(18)13(9-19)17(20)21-15/h6-12,16H,2-5,18H2,1H3/t10-,11+,12+,16+/m0/s1
|
|
| InChIKey |
IPMKAUAKEGAJNA-XSUJLISDSA-N
|
|
| Synonyms |
Solanapyrone G; C17H21NO3
|
|
| CAS | NA | |
| PubChem CID | 10755717 | |
| 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: | 287.35 | ALogp: | 3.6 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 69.4 | Aromatic Rings: | 3 |
| Heavy Atoms: | 21 | QED Weighted: | 0.661 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.91 | MDCK Permeability: | 0.00016054 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.687 |
| Human Intestinal Absorption (HIA): | 0.028 | 20% Bioavailability (F20%): | 0.286 |
| 30% Bioavailability (F30%): | 0.716 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.869 | Plasma Protein Binding (PPB): | 93.59% |
| Volume Distribution (VD): | 1.557 | Fu: | 7.12% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.82 | CYP1A2-substrate: | 0.714 |
| CYP2C19-inhibitor: | 0.591 | CYP2C19-substrate: | 0.729 |
| CYP2C9-inhibitor: | 0.674 | CYP2C9-substrate: | 0.158 |
| CYP2D6-inhibitor: | 0.016 | CYP2D6-substrate: | 0.623 |
| CYP3A4-inhibitor: | 0.909 | CYP3A4-substrate: | 0.186 |
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ADMET: Excretion
| Clearance (CL): | 2.045 | Half-life (T1/2): | 0.067 |
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ADMET: Toxicity
| hERG Blockers: | 0.013 | Human Hepatotoxicity (H-HT): | 0.283 |
| Drug-inuced Liver Injury (DILI): | 0.689 | AMES Toxicity: | 0.135 |
| Rat Oral Acute Toxicity: | 0.132 | Maximum Recommended Daily Dose: | 0.788 |
| Skin Sensitization: | 0.511 | Carcinogencity: | 0.826 |
| Eye Corrosion: | 0.508 | Eye Irritation: | 0.489 |
| 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 | ||
| ENC000866 |  |
0.779 | D07GRH |  |
0.247 | ||
| ENC003708 |  |
0.746 | D00ZFP |  |
0.221 | ||
| ENC000978 |  |
0.716 | D03CNS |  |
0.214 | ||
| ENC002108 |  |
0.613 | D0K7LU |  |
0.213 | ||
| ENC003756 |  |
0.563 | D0D2VS |  |
0.212 | ||
| ENC003771 |  |
0.361 | D0C7JF |  |
0.210 | ||
| ENC003767 |  |
0.343 | D0T0LU |  |
0.210 | ||
| ENC001414 |  |
0.313 | D0P6VV |  |
0.209 | ||
| ENC001860 |  |
0.278 | D0S2JI |  |
0.204 | ||
| ENC002200 |  |
0.272 | D04UZT |  |
0.202 | ||