1,11-Dihydroxy-1,2,6a,6b,9,12a-hexamethyl-10-sulfooxy-9-(sulfooxymethyl)-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
| Internal ID | f03f0c87-5b39-47c6-a897-1fdab491a21d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 1,11-dihydroxy-1,2,6a,6b,9,12a-hexamethyl-10-sulfooxy-9-(sulfooxymethyl)-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| SMILES (Canonical) | CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)COS(=O)(=O)O)OS(=O)(=O)O)O)C)C)C2C1(C)O)C)C(=O)O |
| SMILES (Isomeric) | CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)COS(=O)(=O)O)OS(=O)(=O)O)O)C)C)C2C1(C)O)C)C(=O)O |
| InChI | InChI=1S/C30H48O12S2/c1-17-9-12-30(24(32)33)14-13-27(4)18(22(30)29(17,6)34)7-8-21-25(2)15-19(31)23(42-44(38,39)40)26(3,16-41-43(35,36)37)20(25)10-11-28(21,27)5/h7,17,19-23,31,34H,8-16H2,1-6H3,(H,32,33)(H,35,36,37)(H,38,39,40) |
| InChI Key | IYDFTWZTXDDZLY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H48O12S2 |
| Molecular Weight | 664.80 g/mol |
| Exact Mass | 664.25871931 g/mol |
| Topological Polar Surface Area (TPSA) | 222.00 Ų |
| XlogP | 3.00 |
| There are no found synonyms. |
| 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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.92% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.67% | 96.09% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 93.12% | 95.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.31% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.40% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.58% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.54% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.32% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.93% | 82.69% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.22% | 94.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.49% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.40% | 95.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.32% | 96.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.00% | 91.07% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.68% | 92.94% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.30% | 93.03% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.12% | 96.90% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.84% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.87% | 90.17% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.17% | 97.21% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.35% | 93.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.30% | 97.25% |
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.
| Melissa officinalis |
| PubChem | 162844226 |
| LOTUS | LTS0234710 |
| wikiData | Q105122679 |