2-[4-hydroxy-6-[[16-hydroxy-17-[3-hydroxy-6-methyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Internal ID | 60c2de7d-032c-47fb-84ac-77ed105e3884 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
IUPAC Name | 2-[4-hydroxy-6-[[16-hydroxy-17-[3-hydroxy-6-methyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(OC(C(C2O)OC3C(C(C(C(O3)C)O)O)O)OC4CCC5(C6CCC7(C(C6CC=C5C4)CC(C7C(C)C(CCC(C)COC8C(C(C(C(O8)CO)O)O)O)O)O)C)C)CO)O)O)O |
SMILES (Isomeric) | CC1C(C(C(C(O1)OC2C(OC(C(C2O)OC3C(C(C(C(O3)C)O)O)O)OC4CCC5(C6CCC7(C(C6CC=C5C4)CC(C7C(C)C(CCC(C)COC8C(C(C(C(O8)CO)O)O)O)O)O)C)C)CO)O)O)O |
InChI | InChI=1S/C51H86O22/c1-20(19-66-46-40(62)39(61)36(58)31(17-52)70-46)7-10-29(54)21(2)33-30(55)16-28-26-9-8-24-15-25(11-13-50(24,5)27(26)12-14-51(28,33)6)69-49-45(73-48-42(64)38(60)35(57)23(4)68-48)43(65)44(32(18-53)71-49)72-47-41(63)37(59)34(56)22(3)67-47/h8,20-23,25-49,52-65H,7,9-19H2,1-6H3 |
InChI Key | UIJYIIRTEBWYSW-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C51H86O22 |
Molecular Weight | 1051.20 g/mol |
Exact Mass | 1050.56107437 g/mol |
Topological Polar Surface Area (TPSA) | 357.00 Ų |
XlogP | -1.50 |
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 | 99.42% | 96.09% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 99.01% | 95.93% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.26% | 91.11% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.21% | 97.25% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.86% | 97.09% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.70% | 85.14% |
CHEMBL2581 | P07339 | Cathepsin D | 94.56% | 98.95% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.23% | 89.00% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.11% | 95.89% |
CHEMBL2094135 | Q96BI3 | Gamma-secretase | 90.93% | 98.05% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.91% | 100.00% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 90.87% | 89.05% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.54% | 93.56% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 88.45% | 97.36% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.12% | 95.89% |
CHEMBL3401 | O75469 | Pregnane X receptor | 86.49% | 94.73% |
CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 85.73% | 97.29% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.34% | 86.33% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.77% | 100.00% |
CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 84.63% | 100.00% |
CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 82.25% | 95.58% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.55% | 94.45% |
CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.46% | 90.08% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 80.72% | 97.79% |
CHEMBL237 | P41145 | Kappa opioid receptor | 80.42% | 98.10% |
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 anguivi |
PubChem | 162912106 |
LOTUS | LTS0155639 |
wikiData | Q105273412 |