(4R,5S)-4-[(3E,7E)-9-(6-amino-9-methylpurin-9-ium-7-yl)-3,7-dimethylnona-3,7-dienyl]-3,4,5-trimethylcyclohex-2-en-1-one
| Internal ID | 8927bb05-47be-4c24-9308-05f2cabdd860 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (4R,5S)-4-[(3E,7E)-9-(6-amino-9-methylpurin-9-ium-7-yl)-3,7-dimethylnona-3,7-dienyl]-3,4,5-trimethylcyclohex-2-en-1-one |
| SMILES (Canonical) | CC1CC(=O)C=C(C1(C)CCC(=CCCC(=CCN2C=[N+](C3=NC=NC(=C32)N)C)C)C)C |
| SMILES (Isomeric) | C[C@H]1CC(=O)C=C([C@]1(C)CC/C(=C/CC/C(=C/CN2C=[N+](C3=NC=NC(=C32)N)C)/C)/C)C |
| InChI | InChI=1S/C26H38N5O/c1-18(10-12-26(5)20(3)14-22(32)15-21(26)4)8-7-9-19(2)11-13-31-17-30(6)25-23(31)24(27)28-16-29-25/h8,11,14,16-17,21H,7,9-10,12-13,15H2,1-6H3,(H2,27,28,29)/q+1/b18-8+,19-11+/t21-,26-/m0/s1 |
| InChI Key | VNHUAACDBKEOPD-DQBDHREDSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C26H38N5O+ |
| Molecular Weight | 436.60 g/mol |
| Exact Mass | 436.30763585 g/mol |
| Topological Polar Surface Area (TPSA) | 77.70 Ų |
| XlogP | 5.10 |
| RefChem:910182 |
| CHEMBL3586407 |
| BDBM50092798 |
![2D Structure of (4R,5S)-4-[(3E,7E)-9-(6-amino-9-methylpurin-9-ium-7-yl)-3,7-dimethylnona-3,7-dienyl]-3,4,5-trimethylcyclohex-2-en-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/7b2b6d20-85ff-11ee-bf13-13bbd900447c.jpg "2D Structure of (4R,5S)-4-[(3E,7E)-9-(6-amino-9-methylpurin-9-ium-7-yl)-3,7-dimethylnona-3,7-dienyl]-3,4,5-trimethylcyclohex-2-en-1-one")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.02% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.34% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.28% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.27% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.69% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.55% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.60% | 91.11% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 87.61% | 82.38% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 87.18% | 86.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.25% | 93.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.59% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.18% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.17% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.80% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.79% | 99.23% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.58% | 96.90% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.41% | 89.00% |
| CHEMBL3137261 | O14744 | PRMT5/MEP50 complex | 80.45% | 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.
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| There are no matching plants. |
| PubChem | 122180315 |
| LOTUS | LTS0076585 |
| wikiData | Q105289619 |