(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[[(1R,2S,3R,4R,6S,7S,8R,9S,12S,13S,16S,18R)-3,6-dihydroxy-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | d2a164eb-2d82-4257-aa0e-1a220f4afd5d |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[[(1R,2S,3R,4R,6S,7S,8R,9S,12S,13S,16S,18R)-3,6-dihydroxy-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | CC1C2C(C(C3C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)O)OC1(CCC(C)C)O |
| SMILES (Isomeric) | C[C@H]1[C@H]2[C@H]([C@@H]([C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)O)O[C@]1(CCC(C)C)O |
| InChI | InChI=1S/C39H66O14/c1-17(2)8-13-39(48)18(3)25-33(53-39)29(44)26-21-7-6-19-14-20(9-11-37(19,4)22(21)10-12-38(25,26)5)49-36-34(31(46)28(43)24(16-41)51-36)52-35-32(47)30(45)27(42)23(15-40)50-35/h17-36,40-48H,6-16H2,1-5H3/t18-,19+,20-,21+,22-,23+,24+,25-,26+,27+,28-,29+,30-,31-,32+,33+,34+,35-,36+,37-,38+,39-/m0/s1 |
| InChI Key | ZNTKLBZCLHHWHW-PHOOBMHNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C39H66O14 |
| Molecular Weight | 758.90 g/mol |
| Exact Mass | 758.44525677 g/mol |
| Topological Polar Surface Area (TPSA) | 228.00 Ų |
| XlogP | 2.60 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[[(1R,2S,3R,4R,6S,7S,8R,9S,12S,13S,16S,18R)-3,6-dihydroxy-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-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/bdfe3ff0-84d6-11ee-8ba9-1bdd936f86e4.jpg "2D Structure of (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[[(1R,2S,3R,4R,6S,7S,8R,9S,12S,13S,16S,18R)-3,6-dihydroxy-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-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 | 97.70% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.11% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.84% | 97.25% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 95.47% | 96.61% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 95.45% | 98.10% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.12% | 97.09% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 94.99% | 98.05% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.57% | 95.93% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 91.18% | 92.86% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 91.17% | 89.05% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.07% | 100.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 90.55% | 96.21% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 90.25% | 95.58% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.01% | 94.45% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.74% | 97.79% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.90% | 96.47% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.41% | 95.89% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.45% | 96.38% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.99% | 93.56% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 86.12% | 95.36% |
| CHEMBL233 | P35372 | Mu opioid receptor | 85.18% | 97.93% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 84.62% | 93.18% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 84.42% | 97.86% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.38% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.84% | 95.89% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 82.43% | 97.33% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 82.35% | 98.46% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.33% | 96.77% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.04% | 97.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.87% | 100.00% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 81.48% | 96.31% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.16% | 97.14% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 80.88% | 100.00% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 80.10% | 99.17% |
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.
| Anemarrhena asphodeloides |
| Asparagus filicinus |
| PubChem | 162950049 |
| LOTUS | LTS0214473 |
| wikiData | Q105258694 |