[(3S,8S,9S,10R,13R,14S,16S,17R)-17-acetyl-3-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] (2R,4S)-2-methoxy-4-methyloxolane-2-carboxylate
Internal ID | 0db94e42-a1a0-4063-be7d-5109d232e59a |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
IUPAC Name | [(3S,8S,9S,10R,13R,14S,16S,17R)-17-acetyl-3-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] (2R,4S)-2-methoxy-4-methyloxolane-2-carboxylate |
SMILES (Canonical) | CC1CC(OC1)(C(=O)OC2CC3C4CC=C5CC(CCC5(C4CCC3(C2C(=O)C)C)C)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)C)O)O)O)O)OC8C(C(C(C(O8)C)O)O)O)OC |
SMILES (Isomeric) | C[C@H]1C[C@@](OC1)(C(=O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@@]5([C@H]4CC[C@]3([C@H]2C(=O)C)C)C)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)C)O)O)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)OC |
InChI | InChI=1S/C46H72O19/c1-19-16-46(57-7,58-18-19)43(56)63-28-15-27-25-9-8-23-14-24(10-12-44(23,5)26(25)11-13-45(27,6)30(28)20(2)48)61-42-39(65-41-36(54)34(52)32(50)22(4)60-41)37(55)38(29(17-47)62-42)64-40-35(53)33(51)31(49)21(3)59-40/h8,19,21-22,24-42,47,49-55H,9-18H2,1-7H3/t19-,21-,22-,24-,25+,26-,27-,28-,29+,30-,31-,32-,33+,34+,35+,36+,37-,38+,39+,40-,41-,42+,44-,45+,46+/m0/s1 |
InChI Key | DHHHINNFLMEBAG-LHJLCQJFSA-N |
Popularity | 0 references in papers |
Molecular Formula | C46H72O19 |
Molecular Weight | 929.10 g/mol |
Exact Mass | 928.46678006 g/mol |
Topological Polar Surface Area (TPSA) | 279.00 Ų |
XlogP | -0.30 |
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 | 99.18% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.12% | 91.11% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.97% | 97.25% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 93.47% | 95.93% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.23% | 100.00% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.01% | 95.89% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.88% | 89.00% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 90.67% | 89.05% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.19% | 97.09% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.13% | 94.45% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 89.79% | 92.50% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.47% | 86.33% |
CHEMBL2581 | P07339 | Cathepsin D | 88.34% | 98.95% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.61% | 85.14% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.13% | 94.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.29% | 95.89% |
CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 84.17% | 97.33% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.57% | 91.19% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.40% | 91.07% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.02% | 95.50% |
CHEMBL204 | P00734 | Thrombin | 81.73% | 96.01% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.43% | 94.33% |
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.
Solanum abutiloides |
PubChem | 162943911 |
LOTUS | LTS0253566 |
wikiData | Q104980080 |