(1R,2S,3R,4R,8R,9R,11R)-11-hydroxy-4-methyl-12-methylidenetetracyclo[9.2.2.01,9.03,8]pentadecane-2,4,8-tricarboxylic acid
| Internal ID | 93ea3db5-c15d-45b1-b003-b014f1b5777c |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | (1R,2S,3R,4R,8R,9R,11R)-11-hydroxy-4-methyl-12-methylidenetetracyclo[9.2.2.01,9.03,8]pentadecane-2,4,8-tricarboxylic acid |
| SMILES (Canonical) | CC1(CCCC2(C1C(C34C2CC(CC3)(C(=C)C4)O)C(=O)O)C(=O)O)C(=O)O |
| SMILES (Isomeric) | C[C@]1(CCC[C@@]2([C@@H]1[C@@H]([C@]34[C@H]2C[C@](CC3)(C(=C)C4)O)C(=O)O)C(=O)O)C(=O)O |
| InChI | InChI=1S/C20H26O7/c1-10-8-18-6-7-19(10,27)9-11(18)20(16(25)26)5-3-4-17(2,15(23)24)13(20)12(18)14(21)22/h11-13,27H,1,3-9H2,2H3,(H,21,22)(H,23,24)(H,25,26)/t11-,12-,13-,17-,18-,19-,20-/m1/s1 |
| InChI Key | VZAKLOCPMQSLLW-XVKZSJLVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H26O7 |
| Molecular Weight | 378.40 g/mol |
| Exact Mass | 378.16785316 g/mol |
| Topological Polar Surface Area (TPSA) | 132.00 Ų |
| XlogP | 0.80 |
| There are no found synonyms. |
![2D Structure of (1R,2S,3R,4R,8R,9R,11R)-11-hydroxy-4-methyl-12-methylidenetetracyclo[9.2.2.01,9.03,8]pentadecane-2,4,8-tricarboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/82d41620-8533-11ee-a4f5-47def48224e4.jpg "2D Structure of (1R,2S,3R,4R,8R,9R,11R)-11-hydroxy-4-methyl-12-methylidenetetracyclo[9.2.2.01,9.03,8]pentadecane-2,4,8-tricarboxylic acid")
| 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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.19% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.32% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.14% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.42% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.55% | 91.11% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.15% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.84% | 95.50% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.73% | 96.38% |
| PubChem | 163048683 |
| LOTUS | LTS0140727 |
| wikiData | Q105299585 |