(2R,3R,4R,5R,6S)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Internal ID | 93d74add-b34f-47ff-b786-80b1d0096720 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
IUPAC Name | (2R,3R,4R,5R,6S)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
SMILES (Canonical) | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)C)O)O)O)O)C)C)C)OC1 |
SMILES (Isomeric) | C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)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]([C@H](O8)CO)O)O)O[C@@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)O)C)C)C)OC1 |
InChI | InChI=1S/C45H72O17/c1-19-8-13-45(55-18-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-41-37(54)38(33(50)29(17-47)58-41)60-42-39(35(52)32(49)28(16-46)59-42)61-40-36(53)34(51)31(48)21(3)56-40/h6,19-21,23-42,46-54H,7-18H2,1-5H3/t19-,20+,21+,23+,24-,25+,26+,27+,28-,29-,30+,31+,32-,33-,34-,35+,36-,37-,38+,39-,40-,41-,42+,43+,44+,45-/m1/s1 |
InChI Key | LHHAGBJPCRSFHH-HHBSHQIMSA-N |
Popularity | 0 references in papers |
Molecular Formula | C45H72O17 |
Molecular Weight | 885.00 g/mol |
Exact Mass | 884.47695082 g/mol |
Topological Polar Surface Area (TPSA) | 256.00 Ų |
XlogP | 1.40 |
There are no found synonyms. |
![2D Structure of (2R,3R,4R,5R,6S)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol 2D Structure of (2R,3R,4R,5R,6S)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/230b93f0-83c2-11ee-94eb-e1f9eea9859c.jpg)
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 | 98.71% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.43% | 91.11% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 96.95% | 95.93% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.65% | 97.09% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.56% | 100.00% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.74% | 89.00% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.62% | 97.25% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.42% | 94.45% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.85% | 86.33% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.62% | 95.89% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.25% | 95.89% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 86.71% | 89.05% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.68% | 95.50% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.19% | 92.50% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.35% | 93.56% |
CHEMBL237 | P41145 | Kappa opioid receptor | 84.96% | 98.10% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.85% | 96.61% |
CHEMBL1914 | P06276 | Butyrylcholinesterase | 82.94% | 95.00% |
CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 82.02% | 94.08% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.72% | 100.00% |
CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.60% | 97.50% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.91% | 94.00% |
CHEMBL2581 | P07339 | Cathepsin D | 80.82% | 98.95% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.65% | 92.94% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.46% | 86.92% |
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.
Lilium regale |
PubChem | 162921477 |
LOTUS | LTS0195982 |
wikiData | Q105151759 |