methyl (4R,4aR,8S,11aS,11bR)-4,8,9,11b-tetramethyl-2,3,4a,5,6,8,11,11a-octahydro-1H-cyclohepta[a]naphthalene-4-carboxylate
| Internal ID | 75d43c73-bf03-420e-a1c3-bb0e2fb9cf21 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters > Methyl esters |
| IUPAC Name | methyl (4R,4aR,8S,11aS,11bR)-4,8,9,11b-tetramethyl-2,3,4a,5,6,8,11,11a-octahydro-1H-cyclohepta[a]naphthalene-4-carboxylate |
| SMILES (Canonical) | CC1C=C2CCC3C(C2CC=C1C)(CCCC3(C)C(=O)OC)C |
| SMILES (Isomeric) | C[C@H]1C=C2CC[C@@H]3[C@@]([C@H]2CC=C1C)(CCC[C@@]3(C)C(=O)OC)C |
| InChI | InChI=1S/C21H32O2/c1-14-7-9-17-16(13-15(14)2)8-10-18-20(17,3)11-6-12-21(18,4)19(22)23-5/h7,13,15,17-18H,6,8-12H2,1-5H3/t15-,17-,18+,20+,21+/m0/s1 |
| InChI Key | XNPOZBZRIXFQBO-XTKDNXAFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H32O2 |
| Molecular Weight | 316.50 g/mol |
| Exact Mass | 316.240230259 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 5.00 |
| There are no found synonyms. |
![2D Structure of methyl (4R,4aR,8S,11aS,11bR)-4,8,9,11b-tetramethyl-2,3,4a,5,6,8,11,11a-octahydro-1H-cyclohepta[a]naphthalene-4-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/307105c0-8282-11ee-9130-dba53772d08a.jpg "2D Structure of methyl (4R,4aR,8S,11aS,11bR)-4,8,9,11b-tetramethyl-2,3,4a,5,6,8,11,11a-octahydro-1H-cyclohepta[a]naphthalene-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 | 95.24% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.02% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.45% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.29% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.90% | 91.07% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.06% | 93.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.41% | 93.03% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.19% | 91.19% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.19% | 92.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.04% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.30% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.12% | 94.45% |
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.
| Pinus strobus |
| PubChem | 163027658 |
| LOTUS | LTS0265505 |
| wikiData | Q105331871 |