2,2,6a,6b,9,9,12a-Heptamethyl-10-sulfooxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
| Internal ID | 534af328-de44-43d7-9ae0-466aa489b8f8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 2,2,6a,6b,9,9,12a-heptamethyl-10-sulfooxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| SMILES (Canonical) | CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OS(=O)(=O)O)C)C)C2C1)C)C(=O)O)C |
| SMILES (Isomeric) | CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OS(=O)(=O)O)C)C)C2C1)C)C(=O)O)C |
| InChI | InChI=1S/C30H48O6S/c1-25(2)14-16-30(24(31)32)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(36-37(33,34)35)26(3,4)21(27)10-13-29(22,28)7/h8,20-23H,9-18H2,1-7H3,(H,31,32)(H,33,34,35) |
| InChI Key | HPTCFCREEHCWMI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H48O6S |
| Molecular Weight | 536.80 g/mol |
| Exact Mass | 536.31716042 g/mol |
| Topological Polar Surface Area (TPSA) | 109.00 Ų |
| XlogP | 7.10 |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.57% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.53% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.74% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.29% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.53% | 91.19% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 86.52% | 85.31% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.62% | 93.03% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.37% | 98.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.30% | 96.77% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.55% | 82.69% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.55% | 92.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.24% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.47% | 92.94% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.96% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.49% | 95.89% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.36% | 95.17% |
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.
| Gypsophila pacifica |
| Hedera caucasigena |
| Hedera helix |
| PubChem | 72745632 |
| LOTUS | LTS0099603 |
| wikiData | Q105031884 |