[(2S,3R,4R,5S,6S)-3,5-dihydroxy-2-[(2R,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxan-4-yl] acetate
Internal ID | 3600cd95-7f32-411a-85fd-85448625762d |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
IUPAC Name | [(2S,3R,4R,5S,6S)-3,5-dihydroxy-2-[(2R,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxan-4-yl] acetate |
SMILES (Canonical) | CC1C2C(CC3C2(CCC4C3CC=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)OC(=O)C)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)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=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)OC(=O)C)O)C)C)O[C@@]1(CC[C@@H](C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O |
InChI | InChI=1S/C53H86O23/c1-21(20-67-47-40(62)39(61)37(59)32(18-54)72-47)10-15-53(66)22(2)34-31(76-53)17-30-28-9-8-26-16-27(11-13-51(26,6)29(28)12-14-52(30,34)7)71-50-46(75-49-43(65)45(70-25(5)56)36(58)24(4)69-49)42(64)44(33(19-55)73-50)74-48-41(63)38(60)35(57)23(3)68-48/h8,21-24,27-50,54-55,57-66H,9-20H2,1-7H3/t21-,22+,23+,24+,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+,52+,53-/m1/s1 |
InChI Key | SUFPZASZFWNVKL-XQNVKWFOSA-N |
Popularity | 0 references in papers |
Molecular Formula | C53H86O23 |
Molecular Weight | 1091.20 g/mol |
Exact Mass | 1090.55598899 g/mol |
Topological Polar Surface Area (TPSA) | 352.00 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 | 99.29% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.89% | 91.11% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.72% | 94.45% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 95.27% | 95.93% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.48% | 89.00% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 94.27% | 95.89% |
CHEMBL2581 | P07339 | Cathepsin D | 93.51% | 98.95% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.32% | 100.00% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.04% | 93.56% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 90.21% | 89.05% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.11% | 86.33% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 88.06% | 92.50% |
CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 87.90% | 94.08% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.79% | 97.09% |
CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 87.13% | 97.29% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.86% | 97.25% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.70% | 95.89% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.27% | 96.61% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.48% | 100.00% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.17% | 94.00% |
CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 84.11% | 92.86% |
CHEMBL3401 | O75469 | Pregnane X receptor | 84.03% | 94.73% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.77% | 100.00% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.13% | 95.56% |
CHEMBL5028 | O14672 | ADAM10 | 82.88% | 97.50% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.30% | 91.24% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.70% | 91.19% |
CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 81.43% | 98.46% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.58% | 94.75% |
CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.16% | 96.90% |
CHEMBL237 | P41145 | Kappa opioid receptor | 80.06% | 98.10% |
CHEMBL2360 | P00492 | Hypoxanthine-guanine phosphoribosyltransferase | 80.03% | 87.38% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.02% | 99.17% |
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 excelsa |
PubChem | 163191720 |
LOTUS | LTS0163145 |
wikiData | Q105260874 |