(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2R,3R,4S,6R)-6-[[(3S,8R,9S,10R,13R,14R,17S)-14-hydroxy-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Internal ID | cac334f9-d044-4ef9-a3d8-53536f99e2bf |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
IUPAC Name | (2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2R,3R,4S,6R)-6-[[(3S,8R,9S,10R,13R,14R,17S)-14-hydroxy-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
SMILES (Canonical) | CC1C(C(CC(O1)OC2CCC3(C4CCC5(C(CCC5(C4CC=C3C2)O)C(C)O)C)C)OC)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)O)O)O)O |
SMILES (Isomeric) | C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@]5([C@@H]4CC=C3C2)O)[C@@H](C)O)C)C)OC)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O |
InChI | InChI=1S/C40H66O16/c1-18(43)22-10-13-40(49)24-7-6-20-14-21(8-11-38(20,3)23(24)9-12-39(22,40)4)52-28-15-25(50-5)34(19(2)51-28)55-37-33(48)31(46)35(27(17-42)54-37)56-36-32(47)30(45)29(44)26(16-41)53-36/h6,18-19,21-37,41-49H,7-17H2,1-5H3/t18-,19-,21+,22-,23+,24-,25+,26-,27-,28+,29-,30+,31-,32-,33-,34-,35-,36+,37+,38+,39-,40-/m1/s1 |
InChI Key | BTERRLKCFDVHMP-GIXQPFLPSA-N |
Popularity | 0 references in papers |
Molecular Formula | C40H66O16 |
Molecular Weight | 802.90 g/mol |
Exact Mass | 802.43508601 g/mol |
Topological Polar Surface Area (TPSA) | 247.00 Ų |
XlogP | -0.40 |
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 | 99.01% | 96.09% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.28% | 97.25% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.80% | 91.11% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.07% | 97.09% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 93.33% | 95.93% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.19% | 94.45% |
CHEMBL2581 | P07339 | Cathepsin D | 92.78% | 98.95% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.44% | 100.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.00% | 95.89% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.82% | 95.89% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.35% | 85.14% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.58% | 97.14% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.44% | 86.33% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 85.13% | 97.79% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.94% | 89.00% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.78% | 94.00% |
CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.54% | 97.33% |
CHEMBL4208 | P20618 | Proteasome component C5 | 80.77% | 90.00% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.00% | 95.50% |
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.
Adenia cissampeloides |
PubChem | 162867669 |
LOTUS | LTS0110538 |
wikiData | Q104945558 |