methyl (1R,3aS,4R,7aR)-1-[(dimethylamino)methyl]-3a-hydroxy-7a-methyl-7-oxo-5-propan-2-yl-1,2,3,4-tetrahydroindene-4-carboxylate
| Internal ID | 4838de0e-4af0-4b1a-8552-917b72a763b6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | methyl (1R,3aS,4R,7aR)-1-[(dimethylamino)methyl]-3a-hydroxy-7a-methyl-7-oxo-5-propan-2-yl-1,2,3,4-tetrahydroindene-4-carboxylate |
| SMILES (Canonical) | CC(C)C1=CC(=O)C2(C(CCC2(C1C(=O)OC)O)CN(C)C)C |
| SMILES (Isomeric) | CC(C)C1=CC(=O)[C@@]2([C@@H](CC[C@@]2([C@@H]1C(=O)OC)O)CN(C)C)C |
| InChI | InChI=1S/C18H29NO4/c1-11(2)13-9-14(20)17(3)12(10-19(4)5)7-8-18(17,22)15(13)16(21)23-6/h9,11-12,15,22H,7-8,10H2,1-6H3/t12-,15-,17-,18-/m0/s1 |
| InChI Key | RQTCBECAUUINSD-FRJURHEUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H29NO4 |
| Molecular Weight | 323.40 g/mol |
| Exact Mass | 323.20965841 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 1.70 |
| There are no found synonyms. |
![2D Structure of methyl (1R,3aS,4R,7aR)-1-[(dimethylamino)methyl]-3a-hydroxy-7a-methyl-7-oxo-5-propan-2-yl-1,2,3,4-tetrahydroindene-4-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/95d08e20-861d-11ee-9a5d-959fbc3097fb.jpg "2D Structure of methyl (1R,3aS,4R,7aR)-1-[(dimethylamino)methyl]-3a-hydroxy-7a-methyl-7-oxo-5-propan-2-yl-1,2,3,4-tetrahydroindene-4-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 | 97.89% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.29% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.15% | 98.95% |
| CHEMBL4072 | P07858 | Cathepsin B | 93.82% | 93.67% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.32% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.19% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.37% | 97.25% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.88% | 94.75% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.96% | 90.17% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.76% | 90.08% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.19% | 94.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.03% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.74% | 92.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.31% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.15% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.69% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.68% | 91.07% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.66% | 91.19% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.37% | 92.88% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.19% | 90.71% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.24% | 82.69% |
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.
| Dendrobium moniliforme |
| PubChem | 163029142 |
| LOTUS | LTS0191524 |
| wikiData | Q105243567 |