(2R,3R,4S,5S,6R)-2-[(2S)-4-[(1R,2S,4S,6S,7S,8R,9S,12R,13S,16R,18R)-16-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Internal ID | a83f5569-4db5-4abd-95e1-29022a17726c |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
IUPAC Name | (2R,3R,4S,5S,6R)-2-[(2S)-4-[(1R,2S,4S,6S,7S,8R,9S,12R,13S,16R,18R)-16-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
SMILES (Canonical) | CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)OC1(CCC(C)COC8C(C(C(C(O8)CO)O)O)O)O |
SMILES (Isomeric) | C[C@H]1[C@H]2[C@H](C[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[C@]1(CC[C@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O |
InChI | InChI=1S/C45H76O19/c1-19(18-58-40-37(55)34(52)31(49)27(15-46)60-40)7-12-45(57)20(2)30-26(64-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)59-42-39(36(54)33(51)29(17-48)62-42)63-41-38(56)35(53)32(50)28(16-47)61-41/h19-42,46-57H,5-18H2,1-4H3/t19-,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-/m0/s1 |
InChI Key | SORUXVRKWOHYEO-KTXBFHQMSA-N |
Popularity | 0 references in papers |
Molecular Formula | C45H76O19 |
Molecular Weight | 921.10 g/mol |
Exact Mass | 920.49808019 g/mol |
Topological Polar Surface Area (TPSA) | 307.00 Ų |
XlogP | 0.70 |
There are no found synonyms. |
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 | 98.05% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.82% | 91.11% |
CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 95.18% | 92.86% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 94.86% | 96.21% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.42% | 97.09% |
CHEMBL2094135 | Q96BI3 | Gamma-secretase | 93.17% | 98.05% |
CHEMBL237 | P41145 | Kappa opioid receptor | 92.74% | 98.10% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.71% | 94.45% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.70% | 96.61% |
CHEMBL233 | P35372 | Mu opioid receptor | 91.56% | 97.93% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 91.49% | 89.05% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.52% | 100.00% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 90.44% | 95.93% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.04% | 97.25% |
CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 89.77% | 95.36% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 89.67% | 97.79% |
CHEMBL4581 | P52732 | Kinesin-like protein 1 | 89.49% | 93.18% |
CHEMBL206 | P03372 | Estrogen receptor alpha | 89.13% | 97.64% |
CHEMBL220 | P22303 | Acetylcholinesterase | 88.42% | 94.45% |
CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 88.00% | 95.58% |
CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 86.92% | 97.29% |
CHEMBL4302 | P08183 | P-glycoprotein 1 | 86.62% | 92.98% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.08% | 95.89% |
CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.97% | 96.47% |
CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 85.71% | 98.46% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.91% | 95.89% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.67% | 93.56% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.06% | 92.50% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.93% | 95.50% |
CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 83.40% | 97.86% |
CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 82.87% | 100.00% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.43% | 100.00% |
CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.42% | 97.50% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.86% | 100.00% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.47% | 89.00% |
CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 81.47% | 96.31% |
CHEMBL242 | Q92731 | Estrogen receptor beta | 81.45% | 98.35% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.90% | 92.94% |
CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 80.04% | 92.32% |
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 |
PubChem | 162917771 |
LOTUS | LTS0157161 |
wikiData | Q105257121 |