[(2R,6R,10S)-6,10-dimethyl-2-(4-methylpentyl)-11-sulfooxyundecyl] hydrogen sulfate
| Internal ID | 6c29e0d7-46dd-4acd-b776-7acae84d7b3d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids |
| IUPAC Name | [(2R,6R,10S)-6,10-dimethyl-2-(4-methylpentyl)-11-sulfooxyundecyl] hydrogen sulfate |
| SMILES (Canonical) | CC(C)CCCC(CCCC(C)CCCC(C)COS(=O)(=O)O)COS(=O)(=O)O |
| SMILES (Isomeric) | C[C@H](CCC[C@H](C)COS(=O)(=O)O)CCC[C@@H](CCCC(C)C)COS(=O)(=O)O |
| InChI | InChI=1S/C19H40O8S2/c1-16(2)8-5-12-19(15-27-29(23,24)25)13-7-10-17(3)9-6-11-18(4)14-26-28(20,21)22/h16-19H,5-15H2,1-4H3,(H,20,21,22)(H,23,24,25)/t17-,18+,19-/m1/s1 |
| InChI Key | WOCUWJQHAIJZGY-CEXWTWQISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H40O8S2 |
| Molecular Weight | 460.70 g/mol |
| Exact Mass | 460.21646058 g/mol |
| Topological Polar Surface Area (TPSA) | 144.00 Ų |
| XlogP | 5.60 |
| There are no found synonyms. |
![2D Structure of [(2R,6R,10S)-6,10-dimethyl-2-(4-methylpentyl)-11-sulfooxyundecyl] hydrogen sulfate](https://plantaedb.com/storage/docs/compounds/2023/11/2r6r10s-610-dimethyl-2-4-methylpentyl-11-sulfooxyundecyl-hydrogen-sulfate.jpg "2D Structure of [(2R,6R,10S)-6,10-dimethyl-2-(4-methylpentyl)-11-sulfooxyundecyl] hydrogen sulfate")
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 92.94% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.56% | 96.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 89.65% | 97.29% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.10% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.86% | 94.73% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.57% | 93.56% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 84.91% | 93.31% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.96% | 97.21% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.65% | 95.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.56% | 96.95% |
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 | 163106445 |
| LOTUS | LTS0099419 |
| wikiData | Q105309428 |