(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18S)-16-[(2R,3R,4S,5R,6R)-4-hydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one
| Internal ID | 6da2c67c-1254-4c29-9ad0-f6354f2e6c58 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | (1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18S)-16-[(2R,3R,4S,5R,6R)-4-hydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one |
| SMILES (Canonical) | CC1CCC2(C(C3C(O2)CC4C3(C(=O)CC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(CO2)O)O)O)O)OC2C(C(C(C(O2)C)O)O)O)C)C)C)OC1 |
| SMILES (Isomeric) | C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(C(=O)C[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@H](CO2)O)O)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)C)C)C)OC1 |
| InChI | InChI=1S/C55H88O26/c1-20-8-11-55(72-17-20)21(2)34-30(81-55)13-27-25-7-6-23-12-24(9-10-53(23,4)26(25)14-33(60)54(27,34)5)74-51-46(79-50-42(68)39(65)35(61)22(3)73-50)43(69)44(32(16-57)76-51)77-52-47(80-49-41(67)37(63)29(59)19-71-49)45(38(64)31(15-56)75-52)78-48-40(66)36(62)28(58)18-70-48/h20-32,34-52,56-59,61-69H,6-19H2,1-5H3/t20-,21-,22-,23-,24-,25+,26-,27-,28+,29-,30-,31+,32+,34-,35-,36-,37-,38+,39+,40+,41+,42+,43-,44-,45-,46+,47+,48-,49-,50-,51+,52-,53-,54+,55+/m0/s1 |
| InChI Key | FUFWMYZFCUYUFQ-OQGNWOHJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C55H88O26 |
| Molecular Weight | 1165.30 g/mol |
| Exact Mass | 1164.55638291 g/mol |
| Topological Polar Surface Area (TPSA) | 391.00 Ų |
| XlogP | -3.10 |
| There are no found synonyms. |
![2D Structure of (1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18S)-16-[(2R,3R,4S,5R,6R)-4-hydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one](https://plantaedb.com/storage/docs/compounds/2023/11/ebbe8080-8702-11ee-a341-c590d0a7f3de.jpg "2D Structure of (1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18S)-16-[(2R,3R,4S,5R,6R)-4-hydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-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 | 96.11% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.82% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.54% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.70% | 86.33% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 87.99% | 91.24% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.49% | 94.75% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 87.40% | 95.92% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.35% | 92.94% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.08% | 94.45% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.31% | 92.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.31% | 89.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 85.05% | 97.50% |
| CHEMBL233 | P35372 | Mu opioid receptor | 84.66% | 97.93% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.56% | 93.04% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.69% | 94.00% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 83.43% | 98.10% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 83.41% | 95.83% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.40% | 91.49% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.30% | 95.93% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.52% | 95.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.37% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.72% | 96.77% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 81.04% | 97.86% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.65% | 98.95% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 80.64% | 95.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.35% | 97.29% |
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.
| Chlorophytum malayense |
| PubChem | 101589358 |
| LOTUS | LTS0221644 |
| wikiData | Q105001676 |