[(1R,2S,3S,4S,6R,8R,9R,10R,13S,14R,17R,18R,19R,20S,21R)-18,20-dihydroxy-8,10,14-trimethyl-6-[(2R)-3-methylbutan-2-yl]-3-(methylsulfamoyloxy)-17-sulfooxy-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosan-21-yl] hydrogen sulfate
| Internal ID | e0d14baf-d5c3-41e3-b0d1-d57079943fb6 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Sulfated steroids |
| IUPAC Name | [(1R,2S,3S,4S,6R,8R,9R,10R,13S,14R,17R,18R,19R,20S,21R)-18,20-dihydroxy-8,10,14-trimethyl-6-[(2R)-3-methylbutan-2-yl]-3-(methylsulfamoyloxy)-17-sulfooxy-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosan-21-yl] hydrogen sulfate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H51NO14S3/c1-13(2)15(4)18-12-14(3)20-26(41-18)27(43-45(33,34)30-7)21-19-16(8-10-29(20,21)6)28(5)11-9-17(42-46(35,36)37)23(31)22(28)24(32)25(19)44-47(38,39)40/h13-27,30-32H,8-12H2,1-7H3,(H,35,36,37)(H,38,39,40)/t14-,15-,16+,17-,18-,19-,20+,21-,22-,23+,24+,25-,26+,27+,28-,29-/m1/s1 |
| InChI Key | VMZCIOGGYQGJPA-YYQYBLDCSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C29H51NO14S3 |
| Molecular Weight | 733.90 g/mol |
| Exact Mass | 733.24716882 g/mol |
| Topological Polar Surface Area (TPSA) | 257.00 Ų |
| XlogP | 2.70 |
| There are no found synonyms. |
![2D Structure of [(1R,2S,3S,4S,6R,8R,9R,10R,13S,14R,17R,18R,19R,20S,21R)-18,20-dihydroxy-8,10,14-trimethyl-6-[(2R)-3-methylbutan-2-yl]-3-(methylsulfamoyloxy)-17-sulfooxy-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosan-21-yl] hydrogen sulfate](https://plantaedb.com/storage/docs/compounds/2023/11/630be340-85cf-11ee-9e9f-0db0d9284631.jpg "2D Structure of [(1R,2S,3S,4S,6R,8R,9R,10R,13S,14R,17R,18R,19R,20S,21R)-18,20-dihydroxy-8,10,14-trimethyl-6-[(2R)-3-methylbutan-2-yl]-3-(methylsulfamoyloxy)-17-sulfooxy-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosan-21-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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.50% | 83.82% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 98.43% | 96.38% |
| CHEMBL204 | P00734 | Thrombin | 98.13% | 96.01% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 97.39% | 94.45% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 96.33% | 95.58% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.16% | 96.09% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 94.81% | 85.31% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 94.16% | 96.77% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.94% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.21% | 90.17% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.68% | 95.93% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 90.36% | 93.03% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.85% | 82.69% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.80% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.49% | 85.14% |
| CHEMBL4072 | P07858 | Cathepsin B | 88.33% | 93.67% |
| CHEMBL4444 | P04070 | Vitamin K-dependent protein C | 88.02% | 93.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.72% | 97.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.70% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.56% | 97.09% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 87.40% | 95.83% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 86.92% | 94.66% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.87% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.74% | 95.56% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 86.63% | 98.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.04% | 94.45% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 85.44% | 99.17% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 85.42% | 92.98% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.29% | 97.25% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 84.83% | 91.03% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.76% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.07% | 93.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.83% | 95.89% |
| CHEMBL5600 | P27448 | Serine/threonine-protein kinase c-TAK1 | 83.69% | 88.81% |
| CHEMBL5028 | O14672 | ADAM10 | 83.36% | 97.50% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 83.27% | 92.86% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.88% | 92.88% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.81% | 92.50% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.87% | 97.33% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 80.37% | 95.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.31% | 93.04% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.20% | 94.80% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.13% | 95.50% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 80.09% | 99.18% |
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 | 100971810 |
| LOTUS | LTS0081279 |
| wikiData | Q105289426 |