[(2S,3S,5S,8R,9S,10S,13S,14S,15R,17S)-17-[(2R,5S)-5-ethyl-6-methylhept-6-en-2-yl]-3,15,17-trihydroxy-13-(hydroxymethyl)-10-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-2-yl] hydrogen sulfate
| Internal ID | d8984c78-7a4f-43a3-8d39-51f92b7cd3b5 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | [(2S,3S,5S,8R,9S,10S,13S,14S,15R,17S)-17-[(2R,5S)-5-ethyl-6-methylhept-6-en-2-yl]-3,15,17-trihydroxy-13-(hydroxymethyl)-10-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-2-yl] hydrogen sulfate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H50O8S/c1-6-19(17(2)3)8-7-18(4)29(33)14-24(32)26-21-10-9-20-13-23(31)25(37-38(34,35)36)15-27(20,5)22(21)11-12-28(26,29)16-30/h18-26,30-33H,2,6-16H2,1,3-5H3,(H,34,35,36)/t18-,19+,20+,21-,22+,23+,24-,25+,26-,27+,28-,29+/m1/s1 |
| InChI Key | NNTBGNQQDSXYRS-CBGZDKASSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H50O8S |
| Molecular Weight | 558.80 g/mol |
| Exact Mass | 558.32263972 g/mol |
| Topological Polar Surface Area (TPSA) | 153.00 Ų |
| XlogP | 5.30 |
| There are no found synonyms. |
![2D Structure of [(2S,3S,5S,8R,9S,10S,13S,14S,15R,17S)-17-[(2R,5S)-5-ethyl-6-methylhept-6-en-2-yl]-3,15,17-trihydroxy-13-(hydroxymethyl)-10-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-2-yl] hydrogen sulfate](https://plantaedb.com/storage/docs/compounds/2023/11/d67af3a0-8667-11ee-add6-8553984cf359.jpg "2D Structure of [(2S,3S,5S,8R,9S,10S,13S,14S,15R,17S)-17-[(2R,5S)-5-ethyl-6-methylhept-6-en-2-yl]-3,15,17-trihydroxy-13-(hydroxymethyl)-10-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-2-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 | 99.02% | 96.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 98.04% | 96.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.16% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.15% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.78% | 97.09% |
| CHEMBL204 | P00734 | Thrombin | 95.57% | 96.01% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 95.09% | 92.86% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 93.86% | 99.17% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 93.81% | 95.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.36% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.08% | 95.93% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 90.33% | 94.66% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.04% | 95.89% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.75% | 96.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.70% | 90.17% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.90% | 95.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.53% | 93.56% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 88.38% | 92.88% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.90% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.80% | 95.89% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 87.67% | 98.05% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 86.88% | 94.45% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.57% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.09% | 82.69% |
| CHEMBL5600 | P27448 | Serine/threonine-protein kinase c-TAK1 | 85.86% | 88.81% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.47% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.35% | 91.11% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 85.23% | 95.71% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.39% | 96.90% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 83.77% | 93.18% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 83.72% | 97.29% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 83.64% | 92.68% |
| CHEMBL233 | P35372 | Mu opioid receptor | 83.30% | 97.93% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 83.14% | 92.78% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.20% | 96.47% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.08% | 97.21% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 81.68% | 95.58% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.39% | 92.94% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.35% | 94.33% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.30% | 96.43% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.33% | 95.38% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.10% | 95.83% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.04% | 98.95% |
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 | 162964901 |
| LOTUS | LTS0095613 |
| wikiData | Q105182301 |