16-[5-[3-[3,5-Dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10-one
| Internal ID | 61dcf13d-7cb9-47db-88e0-d36b26862bed |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | 16-[5-[3-[3,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C55H86O27/c1-20-7-10-55(73-17-20)21(2)34-29(82-55)12-26-24-6-5-22-11-23(8-9-53(22,3)25(24)13-33(61)54(26,34)4)74-50-42(69)39(66)44(32(16-58)77-50)78-52-47(46(38(65)31(15-57)76-52)80-49-41(68)36(63)28(60)19-72-49)81-51-43(70)45(37(64)30(14-56)75-51)79-48-40(67)35(62)27(59)18-71-48/h5,20-21,23-32,34-52,56-60,62-70H,6-19H2,1-4H3 |
| InChI Key | CNMYNNHCJIXXHG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C55H86O27 |
| Molecular Weight | 1179.30 g/mol |
| Exact Mass | 1178.53564746 g/mol |
| Topological Polar Surface Area (TPSA) | 411.00 Ų |
| XlogP | -4.40 |
| There are no found synonyms. |
![2D Structure of 16-[5-[3-[3,5-Dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10-one](https://plantaedb.com/storage/docs/compounds/2023/11/4e21e810-873c-11ee-9031-bbacf3b38d4b.jpg "2D Structure of 16-[5-[3-[3,5-Dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10-one")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.57% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.38% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.06% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.66% | 95.93% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.56% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.45% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.34% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.85% | 94.45% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 90.51% | 91.24% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 90.46% | 92.50% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.81% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.71% | 98.95% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.41% | 96.61% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.74% | 89.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.59% | 93.04% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.46% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.28% | 94.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.96% | 91.71% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.86% | 95.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.46% | 92.62% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 81.14% | 95.92% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.59% | 95.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.25% | 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.
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| There are no matching plants. |
| PubChem | 85092282 |
| LOTUS | LTS0176517 |
| wikiData | Q104966014 |