(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(1S,2S,4S,6Z,7S,8R,9S,12S,13R,16S)-7-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutylidene]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Internal ID | 63cde5aa-ec9a-4025-ba46-1cbd842c77b6 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
IUPAC Name | (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(1S,2S,4S,6Z,7S,8R,9S,12S,13R,16S)-7-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutylidene]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C5CCC6(C(C5CC=C4C3)CC7C6C(C(=CCC(C)COC8C(C(C(C(O8)CO)O)O)O)O7)(C)O)C)C)CO)O)O)O)O)O |
SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3CC[C@@]4([C@H]5CC[C@]6([C@H]([C@@H]5CC=C4C3)C[C@H]7[C@@H]6[C@](/C(=C/C[C@@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)/O7)(C)O)C)C)CO)O)O)O)O)O |
InChI | InChI=1S/C45H72O18/c1-19(18-57-40-36(54)34(52)31(49)27(16-46)61-40)6-9-29-45(5,56)39-26(60-29)15-25-23-8-7-21-14-22(10-12-43(21,3)24(23)11-13-44(25,39)4)59-42-38(35(53)32(50)28(17-47)62-42)63-41-37(55)33(51)30(48)20(2)58-41/h7,9,19-20,22-28,30-42,46-56H,6,8,10-18H2,1-5H3/b29-9-/t19-,20+,22+,23-,24+,25+,26+,27-,28-,30+,31-,32-,33-,34+,35+,36-,37-,38-,39+,40-,41+,42-,43+,44+,45-/m1/s1 |
InChI Key | YKLDMZKLOGKIBS-SKVMUGJJSA-N |
Popularity | 0 references in papers |
Molecular Formula | C45H72O18 |
Molecular Weight | 901.00 g/mol |
Exact Mass | 900.47186544 g/mol |
Topological Polar Surface Area (TPSA) | 287.00 Ų |
XlogP | -0.20 |
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 |
---|---|---|---|---|
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.61% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.77% | 96.09% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 96.59% | 95.93% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.45% | 97.25% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.87% | 94.45% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.70% | 100.00% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.09% | 89.00% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.56% | 97.09% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.29% | 95.89% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.23% | 93.56% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.07% | 95.89% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 85.62% | 89.05% |
CHEMBL1977 | P11473 | Vitamin D receptor | 84.87% | 99.43% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.35% | 100.00% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.57% | 94.75% |
CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.56% | 91.71% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.47% | 86.33% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 82.12% | 97.79% |
CHEMBL2581 | P07339 | Cathepsin D | 81.88% | 98.95% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.67% | 96.00% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.08% | 95.56% |
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.
Smilax china |
PubChem | 16112779 |
LOTUS | LTS0273616 |
wikiData | Q105349752 |