[(4aS,5R,6S,8aR)-5-[(E)-5-(6-amino-9-methyl-8H-purin-7-yl)-3-methylpent-3-enyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl 4-bromo-1H-pyrrole-2-carboxylate
| Internal ID | a5486a72-c716-4ded-bad5-6de08419b31c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids |
| IUPAC Name | [(4aS,5R,6S,8aR)-5-[(E)-5-(6-amino-9-methyl-8H-purin-7-yl)-3-methylpent-3-enyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl 4-bromo-1H-pyrrole-2-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H43BrN6O2/c1-20(11-14-38-19-37(5)28-26(38)27(33)35-18-36-28)9-12-30(3)21(2)10-13-31(4)22(7-6-8-25(30)31)17-40-29(39)24-15-23(32)16-34-24/h7,11,15-16,18,21,25,34H,6,8-10,12-14,17,19H2,1-5H3,(H2,33,35,36)/b20-11+/t21-,25-,30+,31-/m0/s1 |
| InChI Key | CFXKQCPPCNHNCZ-DAYZJRKYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C31H43BrN6O2 |
| Molecular Weight | 611.60 g/mol |
| Exact Mass | 610.26309 g/mol |
| Topological Polar Surface Area (TPSA) | 100.00 Ų |
| XlogP | 7.50 |
| There are no found synonyms. |
![2D Structure of [(4aS,5R,6S,8aR)-5-[(E)-5-(6-amino-9-methyl-8H-purin-7-yl)-3-methylpent-3-enyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl 4-bromo-1H-pyrrole-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/1fe3f930-8637-11ee-a0f7-4b7c75ccccf8.jpg "2D Structure of [(4aS,5R,6S,8aR)-5-[(E)-5-(6-amino-9-methyl-8H-purin-7-yl)-3-methylpent-3-enyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl 4-bromo-1H-pyrrole-2-carboxylate")
| 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 | 99.29% | 96.09% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 95.93% | 95.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.47% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.76% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.37% | 94.75% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.16% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.92% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.58% | 91.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 93.13% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.09% | 98.95% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 91.71% | 97.53% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 90.84% | 93.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.08% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.74% | 92.94% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 87.32% | 95.92% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.23% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.47% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.79% | 95.56% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 85.24% | 89.92% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 82.91% | 90.24% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.80% | 99.17% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.71% | 95.50% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.29% | 82.69% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.61% | 96.90% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.02% | 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 | 6540663 |
| LOTUS | LTS0224301 |
| wikiData | Q105102482 |