2-[3,5-Dihydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
Internal ID | 0771d326-abec-4b87-b4a4-26e14c26d6ab |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
IUPAC Name | 2-[3,5-dihydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol |
SMILES (Canonical) | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)C)O)O)O)O)C)C)C)OC1 |
SMILES (Isomeric) | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)C)O)O)O)O)C)C)C)OC1 |
InChI | InChI=1S/C39H62O12/c1-18-8-13-39(46-17-18)19(2)28-26(51-39)15-25-23-7-6-21-14-22(9-11-37(21,4)24(23)10-12-38(25,28)5)48-36-33(45)34(30(42)27(16-40)49-36)50-35-32(44)31(43)29(41)20(3)47-35/h6,18-20,22-36,40-45H,7-17H2,1-5H3 |
InChI Key | OJCPWEBMROBPTK-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C39H62O12 |
Molecular Weight | 722.90 g/mol |
Exact Mass | 722.42412741 g/mol |
Topological Polar Surface Area (TPSA) | 177.00 Ų |
XlogP | 3.00 |
76296-71-4 |
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 | 98.69% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.50% | 91.11% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 96.45% | 95.93% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.48% | 97.09% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.56% | 100.00% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.21% | 89.00% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.96% | 97.25% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.42% | 94.45% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.31% | 95.89% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.28% | 86.33% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.25% | 95.89% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 87.49% | 89.05% |
CHEMBL1914 | P06276 | Butyrylcholinesterase | 85.78% | 95.00% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.71% | 92.50% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.58% | 95.50% |
CHEMBL237 | P41145 | Kappa opioid receptor | 83.40% | 98.10% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.54% | 93.56% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.63% | 100.00% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.31% | 96.61% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.99% | 92.62% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.65% | 92.94% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.61% | 86.92% |
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.
Asparagus setaceus |
Paris polyphylla |
Tacca chantrieri |
PubChem | 75026392 |
LOTUS | LTS0230873 |
wikiData | Q105193000 |