(1R,2S,3S,4R,8S,9S,11S,12S)-12-(hydroxymethyl)-4,8-dimethyltetracyclo[9.2.2.01,9.03,8]pentadecane-2,4-dicarboxylic acid
| Internal ID | 621b4ced-e3b8-4446-ac06-27bcf91f9eb6 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives |
| IUPAC Name | (1R,2S,3S,4R,8S,9S,11S,12S)-12-(hydroxymethyl)-4,8-dimethyltetracyclo[9.2.2.01,9.03,8]pentadecane-2,4-dicarboxylic acid |
| SMILES (Canonical) | CC12CCCC(C1C(C34C2CC(CC3)C(C4)CO)C(=O)O)(C)C(=O)O |
| SMILES (Isomeric) | C[C@@]12CCC[C@@]([C@H]1[C@@H]([C@]34[C@H]2C[C@H](CC3)[C@H](C4)CO)C(=O)O)(C)C(=O)O |
| InChI | InChI=1S/C20H30O5/c1-18-5-3-6-19(2,17(24)25)15(18)14(16(22)23)20-7-4-11(8-13(18)20)12(9-20)10-21/h11-15,21H,3-10H2,1-2H3,(H,22,23)(H,24,25)/t11-,12+,13-,14+,15-,18-,19+,20+/m0/s1 |
| InChI Key | TXELHOYJNPPLEM-GSZVZHDASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O5 |
| Molecular Weight | 350.40 g/mol |
| Exact Mass | 350.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 94.80 Ų |
| XlogP | 3.30 |
| There are no found synonyms. |
![2D Structure of (1R,2S,3S,4R,8S,9S,11S,12S)-12-(hydroxymethyl)-4,8-dimethyltetracyclo[9.2.2.01,9.03,8]pentadecane-2,4-dicarboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/14cde2c0-86f9-11ee-9398-bb5e52ccdb77.jpg "2D Structure of (1R,2S,3S,4R,8S,9S,11S,12S)-12-(hydroxymethyl)-4,8-dimethyltetracyclo[9.2.2.01,9.03,8]pentadecane-2,4-dicarboxylic 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.98% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.40% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.76% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.59% | 94.45% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.32% | 95.50% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.94% | 96.38% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 83.58% | 98.10% |
| CHEMBL268 | P43235 | Cathepsin K | 83.40% | 96.85% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.98% | 83.82% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.33% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.99% | 91.19% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.91% | 90.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.06% | 96.95% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.48% | 92.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.13% | 100.00% |
| PubChem | 162903999 |
| LOTUS | LTS0145918 |
| wikiData | Q105266675 |