(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,18S,19S)-19-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | 5064dac6-b45f-40da-ae7c-bed8ad9db7a0 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,18S,19S)-19-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)C)O)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(CC[C@H]5[C@H]4C[C@@H]([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)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)C)O)C)C)OC1 |
| InChI | InChI=1S/C45H74O19/c1-18-5-10-45(57-17-18)19(2)30-26(64-45)13-23-21-12-25(49)24-11-20(6-8-43(24,3)22(21)7-9-44(23,30)4)58-40-37(56)35(54)38(29(16-48)61-40)62-42-39(34(53)32(51)28(15-47)60-42)63-41-36(55)33(52)31(50)27(14-46)59-41/h18-42,46-56H,5-17H2,1-4H3/t18-,19+,20+,21-,22+,23+,24-,25+,26+,27-,28-,29-,30+,31-,32-,33+,34+,35-,36-,37-,38+,39-,40-,41+,42+,43-,44+,45-/m1/s1 |
| InChI Key | UBRCMSGDIPDOMG-RJWZNUMMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C45H74O19 |
| Molecular Weight | 919.10 g/mol |
| Exact Mass | 918.48243013 g/mol |
| Topological Polar Surface Area (TPSA) | 296.00 Ų |
| XlogP | -0.20 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,18S,19S)-19-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/4e6c9370-84a0-11ee-ac4c-53f8b1bfdf88.jpg "2D Structure of (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,18S,19S)-19-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-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 | 97.77% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.57% | 91.11% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 95.25% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.82% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.92% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.72% | 95.93% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 91.67% | 95.50% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 91.51% | 97.31% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 91.23% | 98.10% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.87% | 100.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 90.85% | 92.86% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 90.83% | 95.58% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 90.34% | 97.64% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.46% | 94.45% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 89.40% | 96.21% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 88.10% | 89.05% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 88.07% | 97.86% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 87.20% | 92.50% |
| CHEMBL233 | P35372 | Mu opioid receptor | 86.82% | 97.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.28% | 95.89% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 85.62% | 95.92% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.93% | 89.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 84.18% | 86.92% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.00% | 100.00% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 83.62% | 92.32% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 83.40% | 97.50% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.39% | 97.29% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.32% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.04% | 92.62% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.72% | 92.94% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.15% | 96.95% |
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.
| Agave utahensis |
| PubChem | 16105442 |
| LOTUS | LTS0085076 |
| wikiData | Q105269604 |