(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-4-hydroxy-6-[[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18R)-6-methoxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2S,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]icosan-16-yl]oxy]-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | f5e45f55-ee32-460f-9ec8-10ed8ca9e7e8 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-4-hydroxy-6-[[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18R)-6-methoxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2S,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]icosan-16-yl]oxy]-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C58H98O29/c1-22(20-77-51-44(71)40(67)36(63)30(16-59)80-51)8-13-58(76-5)23(2)35-29(87-58)15-28-26-7-6-24-14-25(9-11-56(24,3)27(26)10-12-57(28,35)4)79-55-50(86-54-47(74)43(70)39(66)33(19-62)83-54)48(75)49(85-53-46(73)42(69)38(65)32(18-61)82-53)34(84-55)21-78-52-45(72)41(68)37(64)31(17-60)81-52/h22-55,59-75H,6-21H2,1-5H3/t22-,23-,24+,25-,26+,27-,28-,29-,30+,31+,32+,33+,34+,35-,36+,37+,38+,39+,40-,41-,42-,43-,44+,45+,46+,47+,48-,49+,50+,51+,52+,53-,54-,55+,56-,57-,58+/m0/s1 |
| InChI Key | DLGSQLHEUYGBDG-SPOHBRITSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C58H98O29 |
| Molecular Weight | 1259.40 g/mol |
| Exact Mass | 1258.61937708 g/mol |
| Topological Polar Surface Area (TPSA) | 455.00 Ų |
| XlogP | -2.50 |
| There are no found synonyms. |
![2D Structure of (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-4-hydroxy-6-[[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18R)-6-methoxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2S,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]icosan-16-yl]oxy]-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/5558b640-84f1-11ee-89ec-257a3f8b47e0.jpg "2D Structure of (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-4-hydroxy-6-[[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18R)-6-methoxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2S,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]icosan-16-yl]oxy]-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol")
| 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 | 98.69% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.23% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.22% | 97.09% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 95.03% | 89.05% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 94.65% | 98.10% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.65% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.35% | 97.25% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 92.80% | 96.61% |
| CHEMBL233 | P35372 | Mu opioid receptor | 92.57% | 97.93% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 92.40% | 93.18% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.20% | 95.93% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 92.10% | 96.21% |
| CHEMBL1871 | P10275 | Androgen Receptor | 91.35% | 96.43% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 90.77% | 98.05% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.73% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.67% | 97.79% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 89.24% | 92.86% |
| CHEMBL204 | P00734 | Thrombin | 88.19% | 96.01% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 87.98% | 95.36% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 86.39% | 92.38% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 86.29% | 95.58% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.48% | 96.47% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.43% | 92.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.01% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.00% | 95.89% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 83.96% | 97.29% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 83.92% | 98.46% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.71% | 95.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.67% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.47% | 92.94% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 82.92% | 97.86% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 82.87% | 92.98% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.63% | 97.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.81% | 100.00% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 81.76% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.17% | 96.77% |
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.
| Smilax aristolochiifolia |
| PubChem | 11636723 |
| LOTUS | LTS0217658 |
| wikiData | Q104984268 |