[(2R,3S,4S,5R,6R)-3,4-diacetyloxy-6-[[(1R,2R,4S,6R,7S,8R,9S,12S,13R,14R,16R)-16-hydroxy-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-14-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate
| Internal ID | a085a22e-1cd3-4c12-bd75-1efe42594f96 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | [(2R,3S,4S,5R,6R)-3,4-diacetyloxy-6-[[(1R,2R,4S,6R,7S,8R,9S,12S,13R,14R,16R)-16-hydroxy-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-14-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate |
| SMILES (Canonical) | CC1C2C(CC3C2(CCC4C3CC=C5C4(C(CC(C5)O)OC6C(C(C(C(O6)COC(=O)C)OC(=O)C)OC(=O)C)OC7C(C(C(C(O7)C)O)O)O)C)C)OC1(CCC(C)COC8C(C(C(C(O8)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([C@@H](C[C@@H](C5)O)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)COC(=O)C)OC(=O)C)OC(=O)C)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)C)C)O[C@@]1(CC[C@@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)OC |
| InChI | InChI=1S/C52H82O22/c1-22(20-66-47-42(62)41(61)39(59)34(19-53)70-47)12-15-52(64-9)23(2)37-33(74-52)18-32-30-11-10-28-16-29(57)17-36(51(28,8)31(30)13-14-50(32,37)7)72-49-46(73-48-43(63)40(60)38(58)24(3)67-48)45(69-27(6)56)44(68-26(5)55)35(71-49)21-65-25(4)54/h10,22-24,29-49,53,57-63H,11-21H2,1-9H3/t22-,23+,24+,29-,30+,31+,32-,33+,34-,35-,36-,37+,38+,39-,40-,41+,42-,43-,44+,45+,46-,47-,48+,49+,50+,51+,52-/m1/s1 |
| InChI Key | SRTSUTLVZINNEZ-ZFOUDYBISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C52H82O22 |
| Molecular Weight | 1059.20 g/mol |
| Exact Mass | 1058.52977424 g/mol |
| Topological Polar Surface Area (TPSA) | 315.00 Ų |
| XlogP | 1.10 |
| There are no found synonyms. |
![2D Structure of [(2R,3S,4S,5R,6R)-3,4-diacetyloxy-6-[[(1R,2R,4S,6R,7S,8R,9S,12S,13R,14R,16R)-16-hydroxy-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-14-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/c39b7a20-8705-11ee-bb60-9dfca03a3443.jpg "2D Structure of [(2R,3S,4S,5R,6R)-3,4-diacetyloxy-6-[[(1R,2R,4S,6R,7S,8R,9S,12S,13R,14R,16R)-16-hydroxy-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-14-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate")
| 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 | 99.32% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.29% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 97.25% | 95.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.15% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 93.30% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.23% | 89.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 93.19% | 92.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.98% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.76% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.07% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.80% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.96% | 98.95% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.99% | 96.61% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.42% | 97.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.28% | 93.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.85% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.01% | 99.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.92% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 83.52% | 97.50% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 83.35% | 94.08% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.29% | 94.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.11% | 96.43% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.85% | 91.19% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.49% | 93.04% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.14% | 89.50% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 80.55% | 98.10% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.48% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.23% | 85.14% |
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.
| Ruscus aculeatus |
| PubChem | 163031283 |
| LOTUS | LTS0095760 |
| wikiData | Q105259417 |