(2R,3R,4S,5S,6R)-2-[(1S,2S,4S,4'S,5'S,6R,7S,8R,9S,12S,13R,15R,16R)-16-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-4'-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | 570f041a-032e-45d7-aca0-21c95a074730 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | (2R,3R,4S,5S,6R)-2-[(1S,2S,4S,4'S,5'S,6R,7S,8R,9S,12S,13R,15R,16R)-16-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-4'-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C62H100O34/c1-20-18-84-62(12-30(20)86-55-46(79)42(75)38(71)31(13-63)87-55)21(2)36-29(96-62)10-25-23-6-5-22-9-28(26(68)11-61(22,4)24(23)7-8-60(25,36)3)85-56-48(81)44(77)50(35(17-67)91-56)92-59-53(52(41(74)34(16-66)90-59)94-54-45(78)37(70)27(69)19-83-54)95-58-49(82)51(40(73)33(15-65)89-58)93-57-47(80)43(76)39(72)32(14-64)88-57/h5,20-21,23-59,63-82H,6-19H2,1-4H3/t20-,21-,23+,24-,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-,52-,53+,54-,55+,56+,57-,58-,59-,60-,61-,62+/m0/s1 |
| InChI Key | RYVMUASDIZQXAA-ZPDXFLQCSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C62H100O34 |
| Molecular Weight | 1389.40 g/mol |
| Exact Mass | 1388.6096002 g/mol |
| Topological Polar Surface Area (TPSA) | 534.00 Ų |
| XlogP | -6.30 |
| There are no found synonyms. |
![2D Structure of (2R,3R,4S,5S,6R)-2-[(1S,2S,4S,4'S,5'S,6R,7S,8R,9S,12S,13R,15R,16R)-16-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-4'-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/ea21f300-855c-11ee-97d2-616b939c180f.jpg "2D Structure of (2R,3R,4S,5S,6R)-2-[(1S,2S,4S,4'S,5'S,6R,7S,8R,9S,12S,13R,15R,16R)-16-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-4'-yl]oxy-6-(hydroxymethyl)oxane-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 | 98.76% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.29% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 97.01% | 95.93% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 96.81% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.34% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.34% | 100.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 91.06% | 91.24% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.98% | 94.45% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 90.01% | 95.50% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 88.62% | 95.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 88.34% | 89.05% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.08% | 95.89% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 87.23% | 92.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.53% | 97.25% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.21% | 96.77% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.68% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.48% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.36% | 93.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.18% | 94.00% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 82.76% | 98.10% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.16% | 89.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 81.60% | 94.08% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.80% | 96.90% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.70% | 98.95% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.36% | 93.04% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 80.08% | 92.86% |
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.
| Cestrum nocturnum |
| PubChem | 10876986 |
| LOTUS | LTS0091004 |
| wikiData | Q105248163 |