(2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'S,6S,7S,8R,9S,12S,13R,16S,20S)-20-hydroxy-5',7,9,13-tetramethyl-5'-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxolane]-16-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Internal ID | 0e4f2079-5df5-4f69-92dd-6ce3f00dad91 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
IUPAC Name | (2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'S,6S,7S,8R,9S,12S,13R,16S,20S)-20-hydroxy-5',7,9,13-tetramethyl-5'-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxolane]-16-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
SMILES (Canonical) | CC1C2C(CC3C2(CCC4C3C(C=C5C4(CCC(C5)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)C)O)C)OC19CCC(O9)(C)COC1C(C(C(C(O1)CO)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]3[C@@H](C=C5[C@@]4(CC[C@@H](C5)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)C)O)C)O[C@]19CC[C@@](O9)(C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O |
InChI | InChI=1S/C51H82O23/c1-19-31-27(73-51(19)12-11-48(4,74-51)18-65-44-38(61)37(60)34(57)28(16-52)69-44)15-25-30-24(8-10-50(25,31)6)49(5)9-7-23(13-22(49)14-26(30)54)68-47-43(72-46-40(63)36(59)33(56)21(3)67-46)41(64)42(29(17-53)70-47)71-45-39(62)35(58)32(55)20(2)66-45/h14,19-21,23-47,52-64H,7-13,15-18H2,1-6H3/t19-,20-,21-,23-,24-,25-,26+,27-,28+,29+,30+,31-,32-,33-,34+,35+,36+,37-,38+,39+,40+,41-,42+,43+,44+,45-,46-,47+,48-,49-,50-,51-/m0/s1 |
InChI Key | PKVDIPUFXQPYFG-LDRJMSMASA-N |
Popularity | 0 references in papers |
Molecular Formula | C51H82O23 |
Molecular Weight | 1063.20 g/mol |
Exact Mass | 1062.52468886 g/mol |
Topological Polar Surface Area (TPSA) | 355.00 Ų |
XlogP | -2.60 |
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 | 98.46% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.90% | 91.11% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 93.99% | 95.89% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 93.67% | 95.93% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.30% | 100.00% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.51% | 97.09% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.88% | 92.94% |
CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 88.52% | 94.50% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.27% | 94.00% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.11% | 96.61% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.12% | 86.33% |
CHEMBL233 | P35372 | Mu opioid receptor | 86.98% | 97.93% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.50% | 95.50% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.48% | 89.00% |
CHEMBL237 | P41145 | Kappa opioid receptor | 85.72% | 98.10% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.28% | 85.14% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 83.99% | 89.05% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.36% | 91.24% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.30% | 95.83% |
CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 81.92% | 91.71% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.09% | 100.00% |
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 | 162962466 |
LOTUS | LTS0042675 |
wikiData | Q105210677 |