(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-[[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18S)-6-methoxy-7,9,13-trimethyl-6-[(3R)-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]icosan-16-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
| Internal ID | 2d885d63-4b4f-43cb-a463-1564a7b1262e |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-[[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18S)-6-methoxy-7,9,13-trimethyl-6-[(3R)-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]icosan-16-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| SMILES (Canonical) | CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)OC8C(C(C(CO8)O)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)OC1(CCC(C)COC1C(C(C(C(O1)CO)O)O)O)OC |
| SMILES (Isomeric) | C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)O[C@@]1(CC[C@@H](C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)OC |
| InChI | InChI=1S/C57H96O27/c1-22(20-74-50-43(69)41(67)38(64)32(17-58)78-50)9-14-57(73-6)23(2)35-31(84-57)16-29-27-8-7-25-15-26(10-12-55(25,4)28(27)11-13-56(29,35)5)77-54-49(83-52-44(70)40(66)36(62)24(3)76-52)45(71)47(34(19-60)80-54)81-53-46(72)48(39(65)33(18-59)79-53)82-51-42(68)37(63)30(61)21-75-51/h22-54,58-72H,7-21H2,1-6H3/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-/m1/s1 |
| InChI Key | QYKRIWUBKQOWGI-SCQXWDMCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C57H96O27 |
| Molecular Weight | 1213.40 g/mol |
| Exact Mass | 1212.61389778 g/mol |
| Topological Polar Surface Area (TPSA) | 414.00 Ų |
| XlogP | -1.90 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-[[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18S)-6-methoxy-7,9,13-trimethyl-6-[(3R)-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]icosan-16-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/9a2e1ac0-8450-11ee-bf72-95a54deb72b0.jpg "2D Structure of (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-[[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18S)-6-methoxy-7,9,13-trimethyl-6-[(3R)-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]icosan-16-yl]oxy]oxan-3-yl]oxy-6-methyloxane-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 | 98.65% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.63% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.29% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.60% | 97.09% |
| CHEMBL233 | P35372 | Mu opioid receptor | 93.92% | 97.93% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 93.85% | 96.61% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 93.85% | 98.10% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.75% | 94.45% |
| CHEMBL204 | P00734 | Thrombin | 93.14% | 96.01% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 91.88% | 92.86% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.80% | 97.25% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 91.06% | 95.36% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 90.94% | 97.29% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.53% | 100.00% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 89.44% | 97.86% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.37% | 92.94% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 89.18% | 89.05% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 89.12% | 98.05% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 88.59% | 92.98% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 88.27% | 95.58% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 87.79% | 96.21% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 87.25% | 92.88% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.85% | 95.89% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 86.85% | 93.18% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 85.70% | 97.50% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 85.44% | 98.46% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 85.16% | 92.38% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 84.66% | 92.78% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.65% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.62% | 96.43% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 84.29% | 97.31% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.68% | 96.77% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.56% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.72% | 95.89% |
| CHEMBL2360 | P00492 | Hypoxanthine-guanine phosphoribosyltransferase | 82.61% | 87.38% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.81% | 91.24% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.72% | 89.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.73% | 93.56% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.47% | 95.50% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.39% | 94.75% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.25% | 100.00% |
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.
| Chlorophytum borivilianum |
| PubChem | 163048961 |
| LOTUS | LTS0185441 |
| wikiData | Q105230230 |