[(2S,3S,6S,10S,13R,14S,17R)-10,13,14-trimethyl-17-[4-(2-methyl-1-propan-2-ylcyclopropyl)butan-2-yl]-2,3-disulfooxy-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] hydrogen sulfate
| Internal ID | 1bf5fba7-a359-462c-8a99-927aebe40cfe |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [(2S,3S,6S,10S,13R,14S,17R)-10,13,14-trimethyl-17-[4-(2-methyl-1-propan-2-ylcyclopropyl)butan-2-yl]-2,3-disulfooxy-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] hydrogen sulfate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H52O12S3/c1-18(2)31(16-20(31)4)13-8-19(3)21-9-11-30(7)23-14-25(41-44(32,33)34)24-15-26(42-45(35,36)37)27(43-46(38,39)40)17-28(24,5)22(23)10-12-29(21,30)6/h10,18-21,23-27H,8-9,11-17H2,1-7H3,(H,32,33,34)(H,35,36,37)(H,38,39,40)/t19?,20?,21-,23?,24?,25+,26+,27+,28-,29-,30+,31?/m1/s1 |
| InChI Key | FWGYFSFKAJGECF-SNEFTCPQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H52O12S3 |
| Molecular Weight | 712.90 g/mol |
| Exact Mass | 712.26209061 g/mol |
| Topological Polar Surface Area (TPSA) | 216.00 Ų |
| XlogP | 6.00 |
| There are no found synonyms. |
![2D Structure of [(2S,3S,6S,10S,13R,14S,17R)-10,13,14-trimethyl-17-[4-(2-methyl-1-propan-2-ylcyclopropyl)butan-2-yl]-2,3-disulfooxy-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] hydrogen sulfate](https://plantaedb.com/storage/docs/compounds/2023/11/02353d80-843d-11ee-9d8f-0912daa24951.jpg "2D Structure of [(2S,3S,6S,10S,13R,14S,17R)-10,13,14-trimethyl-17-[4-(2-methyl-1-propan-2-ylcyclopropyl)butan-2-yl]-2,3-disulfooxy-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.74% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.76% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.66% | 97.09% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 93.61% | 85.31% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.92% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.83% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.10% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.96% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.25% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.56% | 90.17% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 84.31% | 94.66% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.29% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.06% | 94.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.45% | 96.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.16% | 95.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.09% | 93.56% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.08% | 89.05% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.67% | 97.14% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.49% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.46% | 95.89% |
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.
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| There are no matching plants. |
| PubChem | 6602412 |
| LOTUS | LTS0193144 |
| wikiData | Q105105663 |