(E)-9-(6-amino-9-methylpurin-9-ium-7-yl)-3,7-dimethyl-1-[(1R,6S)-1,2,6-trimethylcyclohex-2-en-1-yl]non-7-en-3-ol
| Internal ID | 617868f7-01e2-49dd-b6e0-f171352ad89d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (E)-9-(6-amino-9-methylpurin-9-ium-7-yl)-3,7-dimethyl-1-[(1R,6S)-1,2,6-trimethylcyclohex-2-en-1-yl]non-7-en-3-ol |
| SMILES (Canonical) | CC1CCC=C(C1(C)CCC(C)(CCCC(=CCN2C=[N+](C3=NC=NC(=C32)N)C)C)O)C |
| SMILES (Isomeric) | C[C@H]1CCC=C([C@]1(C)CCC(C)(CCC/C(=C/CN2C=[N+](C3=NC=NC(=C32)N)C)/C)O)C |
| InChI | InChI=1S/C26H42N5O/c1-19(12-16-31-18-30(6)24-22(31)23(27)28-17-29-24)9-8-13-25(4,32)14-15-26(5)20(2)10-7-11-21(26)3/h10,12,17-18,21,32H,7-9,11,13-16H2,1-6H3,(H2,27,28,29)/q+1/b19-12+/t21-,25?,26-/m0/s1 |
| InChI Key | QKGAKHQEDUDTBE-ALZVTQOCSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C26H42N5O+ |
| Molecular Weight | 440.60 g/mol |
| Exact Mass | 440.33893598 g/mol |
| Topological Polar Surface Area (TPSA) | 80.80 Ų |
| XlogP | 5.10 |
| BDBM50092800 |
![2D Structure of (E)-9-(6-amino-9-methylpurin-9-ium-7-yl)-3,7-dimethyl-1-[(1R,6S)-1,2,6-trimethylcyclohex-2-en-1-yl]non-7-en-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/651c3870-85dc-11ee-9d39-7b1fefdf63e8.jpg "2D Structure of (E)-9-(6-amino-9-methylpurin-9-ium-7-yl)-3,7-dimethyl-1-[(1R,6S)-1,2,6-trimethylcyclohex-2-en-1-yl]non-7-en-3-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.46% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.80% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.51% | 91.49% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.46% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.11% | 86.33% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 92.67% | 91.03% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.06% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.74% | 92.94% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 87.07% | 96.90% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.96% | 98.95% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 86.28% | 92.86% |
| CHEMBL4072 | P07858 | Cathepsin B | 85.78% | 93.67% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.70% | 94.73% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.35% | 93.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.09% | 100.00% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 84.91% | 90.24% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.77% | 95.56% |
| CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 83.10% | 95.52% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.93% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.86% | 90.00% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 82.80% | 97.53% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.77% | 97.21% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 81.61% | 95.69% |
| CHEMBL4330 | Q9NS75 | Cysteinyl leukotriene receptor 2 | 81.16% | 98.00% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 80.84% | 94.78% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.32% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 122180316 |
| LOTUS | LTS0221005 |
| wikiData | Q105223090 |