[(2R,3S,4S,5R,6R)-3,5-dihydroxy-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]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl hexadecanoate
| Internal ID | 4dc8cb3e-7dc4-4b34-8cbc-082dc856ece3 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | [(2R,3S,4S,5R,6R)-3,5-dihydroxy-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]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl hexadecanoate |
| SMILES (Canonical) | CCCCCCCCCCCCCCCC(=O)OCC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(C4CC=C3C2)CC6C5C(C7(O6)CCC(CO7)C)C)C)C)O)OC8C(C(C(C(O8)C)O)O)O)O |
| SMILES (Isomeric) | CCCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@]5([C@H]([C@@H]4CC=C3C2)C[C@H]6[C@@H]5[C@@H]([C@]7(O6)CC[C@H](CO7)C)C)C)C)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O |
| InChI | InChI=1S/C55H92O13/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-43(56)62-32-42-46(58)50(67-51-48(60)47(59)45(57)35(4)64-51)49(61)52(66-42)65-37-24-26-53(5)36(29-37)21-22-38-39(53)25-27-54(6)40(38)30-41-44(54)34(3)55(68-41)28-23-33(2)31-63-55/h21,33-35,37-42,44-52,57-61H,7-20,22-32H2,1-6H3/t33-,34+,35+,37+,38-,39+,40+,41+,42-,44+,45+,46+,47-,48-,49-,50+,51+,52-,53+,54+,55-/m1/s1 |
| InChI Key | UJIABTPDPNBUAK-PNJWQVBASA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C55H92O13 |
| Molecular Weight | 961.30 g/mol |
| Exact Mass | 960.65379298 g/mol |
| Topological Polar Surface Area (TPSA) | 183.00 Ų |
| XlogP | 10.30 |
| There are no found synonyms. |
![2D Structure of [(2R,3S,4S,5R,6R)-3,5-dihydroxy-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]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl hexadecanoate](https://plantaedb.com/storage/docs/compounds/2023/11/a1752890-85d2-11ee-ba0a-df6cc82c4fe7.jpg "2D Structure of [(2R,3S,4S,5R,6R)-3,5-dihydroxy-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]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl hexadecanoate")
| 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 | 99.48% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.66% | 91.11% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 97.83% | 92.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.03% | 97.25% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 95.11% | 92.86% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.40% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.84% | 99.17% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 93.77% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.62% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.56% | 94.45% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 93.29% | 95.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.91% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.65% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 92.52% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.18% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.94% | 98.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.23% | 95.89% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 89.01% | 89.05% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.59% | 95.93% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.48% | 95.50% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 87.41% | 97.50% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.38% | 96.61% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.12% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.49% | 95.89% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.27% | 96.43% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 84.37% | 85.94% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.89% | 96.90% |
| CHEMBL5028 | O14672 | ADAM10 | 83.30% | 97.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.92% | 94.73% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 82.64% | 91.81% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.36% | 97.29% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.89% | 91.24% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 81.55% | 97.78% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.80% | 92.62% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 80.77% | 83.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.25% | 96.95% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 80.16% | 94.08% |
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.
| Maianthemum atropurpureum |
| PubChem | 25207853 |
| LOTUS | LTS0180582 |
| wikiData | Q105273968 |