(2R,3R,4R,5R,6S)-2-[[(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18S)-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
| Internal ID | e22bb134-66a6-4fff-bf71-db8b47a080d3 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | (2R,3R,4R,5R,6S)-2-[[(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18S)-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol |
| SMILES (Canonical) | CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)COC7C(C(C(C(O7)C)O)O)O)O)O)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)OC2C(C(C(C(O2)COC2C(C(C(C(O2)C)O)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)OC2C(C(C(CO2)O)O)O)C)C)OC11CCC(=C)CO1 |
| 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[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)C)C)O[C@]11CCC(=C)CO1 |
| InChI | InChI=1S/C73H118O39/c1-24-9-14-73(99-19-24)25(2)40-35(112-73)16-32-30-8-7-28-15-29(10-12-71(28,5)31(30)11-13-72(32,40)6)102-69-61(51(88)45(82)38(106-69)22-97-63-53(90)48(85)41(78)26(3)100-63)110-70-62(111-65-52(89)43(80)33(76)20-95-65)60(46(83)37(18-75)104-70)109-66-56(93)58(34(77)21-96-66)107-68-57(94)59(108-67-55(92)50(87)44(81)36(17-74)103-67)47(84)39(105-68)23-98-64-54(91)49(86)42(79)27(4)101-64/h25-70,74-94H,1,7-23H2,2-6H3/t25-,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-,59-,60-,61+,62+,63+,64+,65-,66-,67-,68-,69+,70-,71-,72-,73+/m0/s1 |
| InChI Key | LRJIXYTUKGWMOO-GTZOLESLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C73H118O39 |
| Molecular Weight | 1619.70 g/mol |
| Exact Mass | 1618.7250239 g/mol |
| Topological Polar Surface Area (TPSA) | 591.00 Ų |
| XlogP | -6.90 |
| There are no found synonyms. |
![2D Structure of (2R,3R,4R,5R,6S)-2-[[(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18S)-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/e7abe220-85c2-11ee-939e-cfd495b6bebc.jpg "2D Structure of (2R,3R,4R,5R,6S)-2-[[(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18S)-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-2-yl]methoxy]-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.16% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.39% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.61% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.02% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.91% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.32% | 100.00% |
| CHEMBL233 | P35372 | Mu opioid receptor | 92.85% | 97.93% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 92.42% | 98.10% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 91.07% | 95.50% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.15% | 92.94% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.24% | 86.33% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 87.38% | 97.86% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 87.20% | 97.50% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 87.07% | 91.24% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.32% | 94.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.27% | 89.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.19% | 95.89% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.39% | 96.77% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 84.23% | 89.05% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.80% | 94.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.60% | 96.43% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.03% | 97.25% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.96% | 93.04% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.91% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 81.30% | 97.50% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 81.19% | 93.18% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 80.79% | 80.33% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.58% | 96.90% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.10% | 95.83% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.09% | 97.79% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.07% | 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 | 163104942 |
| LOTUS | LTS0123821 |
| wikiData | Q105156163 |