[(2S,3S,5S,6S,8S,9S,10R,13R,14S,17R)-10,13-Dimethyl-2,3-disulfooxy-17-[(2R)-5,6,6-trimethylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate
| Internal ID | 6b21e7d4-af3f-417e-b270-52676376c16c |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids |
| IUPAC Name | [(2S,3S,5S,6S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-2,3-disulfooxy-17-[(2R)-5,6,6-trimethylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H52O12S3/c1-17(8-9-18(2)27(3,4)5)20-10-11-21-19-14-24(39-42(30,31)32)23-15-25(40-43(33,34)35)26(41-44(36,37)38)16-29(23,7)22(19)12-13-28(20,21)6/h17-26H,8-16H2,1-7H3,(H,30,31,32)(H,33,34,35)(H,36,37,38)/t17-,18?,19+,20-,21+,22+,23-,24+,25+,26+,28-,29-/m1/s1 |
| InChI Key | UYXOPBYFUWYADH-ZPUGDPMBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H52O12S3 |
| Molecular Weight | 688.90 g/mol |
| Exact Mass | 688.26209061 g/mol |
| Topological Polar Surface Area (TPSA) | 216.00 Ų |
| XlogP | 6.50 |
| [(2S,3S,5S,6S,8S,9S,10R,13R,14S,17R)-10,13-Dimethyl-2,3-disulfooxy-17-[(2R)-5,6,6-trimethylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate |
![2D Structure of [(2S,3S,5S,6S,8S,9S,10R,13R,14S,17R)-10,13-Dimethyl-2,3-disulfooxy-17-[(2R)-5,6,6-trimethylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate](https://plantaedb.com/storage/docs/compounds/2023/11/8c3a3720-85e3-11ee-95b9-0d76af6d9363.jpg "2D Structure of [(2S,3S,5S,6S,8S,9S,10R,13R,14S,17R)-10,13-Dimethyl-2,3-disulfooxy-17-[(2R)-5,6,6-trimethylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.45% | 97.25% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 96.84% | 85.31% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 95.04% | 96.38% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.70% | 96.09% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 92.88% | 95.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.99% | 94.45% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.32% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.14% | 98.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.68% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.88% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.43% | 100.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 88.27% | 92.88% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.14% | 97.14% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 87.71% | 99.17% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 87.44% | 93.04% |
| CHEMBL1871 | P10275 | Androgen Receptor | 87.32% | 96.43% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 85.66% | 93.18% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 85.57% | 91.03% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.28% | 82.69% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.06% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.58% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.47% | 96.77% |
| CHEMBL3921 | Q9Y251 | Heparanase | 83.61% | 94.00% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 83.43% | 94.66% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 82.15% | 96.25% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 81.77% | 98.05% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.70% | 95.56% |
| CHEMBL240 | Q12809 | HERG | 81.64% | 89.76% |
| CHEMBL4105786 | P41182 | B-cell lymphoma 6 protein | 81.27% | 92.86% |
| CHEMBL5600 | P27448 | Serine/threonine-protein kinase c-TAK1 | 80.97% | 88.81% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.86% | 94.33% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.80% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10101619 |
| LOTUS | LTS0065811 |
| wikiData | Q104254555 |