(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-[[(1S,2S,4S,6S,7S,8R,9S,12S,13R,16S)-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]icos-18-en-16-yl]oxy]-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
| Internal ID | a20d8307-3a27-4c9b-a52e-3335ba7d5776 |
| 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-hydroxy-6-(hydroxymethyl)-2-[[(1S,2S,4S,6S,7S,8R,9S,12S,13R,16S)-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]icos-18-en-16-yl]oxy]-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| SMILES (Canonical) | CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)OC7C(C(C(CO7)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)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=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)O[C@]1(CC[C@@H](C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)OC |
| InChI | InChI=1S/C51H84O22/c1-21(19-65-45-41(62)39(60)36(57)31(17-52)69-45)9-14-51(64-6)22(2)33-30(73-51)16-28-26-8-7-24-15-25(10-12-49(24,4)27(26)11-13-50(28,33)5)68-48-44(72-47-42(63)38(59)34(55)23(3)67-47)43(37(58)32(18-53)70-48)71-46-40(61)35(56)29(54)20-66-46/h7,21-23,25-48,52-63H,8-20H2,1-6H3/t21-,22+,23+,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+/m1/s1 |
| InChI Key | ANRCURCEMLFKEB-DFWHGPHOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C51H84O22 |
| Molecular Weight | 1049.20 g/mol |
| Exact Mass | 1048.54542430 g/mol |
| Topological Polar Surface Area (TPSA) | 335.00 Ų |
| XlogP | -0.60 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-[[(1S,2S,4S,6S,7S,8R,9S,12S,13R,16S)-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]icos-18-en-16-yl]oxy]-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/8a9e00d0-8643-11ee-a1aa-9d907273e0c8.jpg "2D Structure of (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-[[(1S,2S,4S,6S,7S,8R,9S,12S,13R,16S)-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]icos-18-en-16-yl]oxy]-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-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 | 99.07% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.03% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 98.59% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.08% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.80% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.93% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.43% | 98.95% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 90.50% | 94.08% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.44% | 97.25% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.62% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.12% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.11% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.04% | 94.75% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.77% | 93.56% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 86.75% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.18% | 86.33% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.00% | 96.61% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 84.59% | 98.10% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 84.35% | 92.88% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 83.84% | 89.05% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.40% | 94.73% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 81.68% | 95.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.48% | 94.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.62% | 93.18% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.61% | 96.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.40% | 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.
| Lilium longiflorum |
| PubChem | 163006334 |
| LOTUS | LTS0088327 |
| wikiData | Q104915365 |