[(2R,3S,4R,5R,6S)-4-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,6R,7S,8R,9S,12S,13R,16S)-6-hydroxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] hydrogen sulfate
| Internal ID | 677170f4-6d43-43a4-8143-12cde4a69d42 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | [(2R,3S,4R,5R,6S)-4-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,6R,7S,8R,9S,12S,13R,16S)-6-hydroxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] hydrogen sulfate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C45H74O20S/c1-19(18-59-41-35(52)34(51)32(49)28(16-46)62-41)8-13-45(55)20(2)30-27(64-45)15-26-24-7-6-23-14-22(9-11-43(23,4)25(24)10-12-44(26,30)5)38-40(63-42-36(53)33(50)31(48)21(3)60-42)37(54)39(29(17-47)61-38)65-66(56,57)58/h6,19-22,24-42,46-55H,7-18H2,1-5H3,(H,56,57,58)/t19-,20-,21-,22-,24+,25-,26-,27?,28+,29+,30-,31-,32+,33+,34-,35+,36+,37-,38-,39+,40+,41+,42-,43-,44-,45+/m0/s1 |
| InChI Key | RHTMFYVSXSKUNZ-FBIXHDLVSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C45H74O20S |
| Molecular Weight | 967.10 g/mol |
| Exact Mass | 966.44941592 g/mol |
| Topological Polar Surface Area (TPSA) | 330.00 Ų |
| XlogP | -0.10 |
| There are no found synonyms. |
![2D Structure of [(2R,3S,4R,5R,6S)-4-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,6R,7S,8R,9S,12S,13R,16S)-6-hydroxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] hydrogen sulfate](https://plantaedb.com/storage/docs/compounds/2023/11/6ef6a680-85d8-11ee-97e8-9374dd549b32.jpg "2D Structure of [(2R,3S,4R,5R,6S)-4-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,6R,7S,8R,9S,12S,13R,16S)-6-hydroxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-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 | 98.40% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.95% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 94.70% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.54% | 91.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 93.38% | 93.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 93.31% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.98% | 89.00% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 92.56% | 85.31% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.25% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.41% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.25% | 94.73% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 89.84% | 92.86% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 89.72% | 97.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 89.72% | 92.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.24% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.99% | 94.45% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.90% | 96.61% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.75% | 100.00% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 88.24% | 95.83% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.97% | 94.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.17% | 96.00% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 86.48% | 98.46% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.27% | 86.33% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 86.27% | 96.31% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.79% | 95.89% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 85.52% | 98.05% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 85.26% | 97.29% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.20% | 96.90% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 84.83% | 93.18% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 83.63% | 92.78% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.42% | 97.25% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.39% | 95.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.27% | 97.14% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.98% | 89.05% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.93% | 96.43% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.15% | 91.03% |
| CHEMBL5028 | O14672 | ADAM10 | 80.81% | 97.50% |
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.
| Tribulus terrestris |
| PubChem | 101836405 |
| LOTUS | LTS0089361 |
| wikiData | Q105236612 |