Smilanippin A
Internal ID | 87004032-bf9b-4998-91db-994611bf6c4d |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
IUPAC Name | 2-methyl-6-[[3,4,5-trihydroxy-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-2-yl]methoxy]oxane-3,4,5-triol |
SMILES (Canonical) | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)COC8C(C(C(C(O8)C)O)O)O)O)O)O)C)C)C)OC1 |
SMILES (Isomeric) | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)COC8C(C(C(C(O8)C)O)O)O)O)O)O)C)C)C)OC1 |
InChI | InChI=1S/C39H64O12/c1-18-8-13-39(47-16-18)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)49-36-34(45)32(43)30(41)27(50-36)17-46-35-33(44)31(42)29(40)20(3)48-35/h18-36,40-45H,6-17H2,1-5H3 |
InChI Key | HXATWZQZOVMWCQ-UHFFFAOYSA-N |
Popularity | 4 references in papers |
Molecular Formula | C39H64O12 |
Molecular Weight | 724.90 g/mol |
Exact Mass | 724.43977747 g/mol |
Topological Polar Surface Area (TPSA) | 177.00 Ų |
XlogP | 3.30 |
CHEBI:176302 |
2-methyl-6-[[3,4,5-trihydroxy-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-2-yl]methoxy]oxane-3,4,5-triol |
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 | 98.17% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.09% | 91.11% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.67% | 97.09% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 93.17% | 89.05% |
CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 92.04% | 97.31% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.49% | 97.25% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.88% | 100.00% |
CHEMBL233 | P35372 | Mu opioid receptor | 89.41% | 97.93% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 89.40% | 95.93% |
CHEMBL237 | P41145 | Kappa opioid receptor | 88.77% | 98.10% |
CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 88.37% | 92.86% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.18% | 92.94% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.01% | 96.61% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.47% | 95.89% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.47% | 95.50% |
CHEMBL5957 | P21589 | 5'-nucleotidase | 86.20% | 97.78% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.03% | 92.50% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.24% | 94.45% |
CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 84.80% | 97.86% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.66% | 89.00% |
CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.43% | 96.95% |
CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 84.26% | 97.50% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 84.12% | 91.49% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.86% | 96.77% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.86% | 95.89% |
CHEMBL1871 | P10275 | Androgen Receptor | 82.80% | 96.43% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.82% | 100.00% |
CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.36% | 91.71% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.06% | 93.04% |
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 | 131753117 |
LOTUS | LTS0265220 |
wikiData | Q105034895 |