(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-5-hydroxy-2-[[(1S,2S,4S,6S,7S,8R,9S,12S,13R,16S)-6-hydroxy-4-methoxy-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]-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Internal ID | 6ff36f0d-04c2-48ff-9b6f-bec4b7c98d14 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
IUPAC Name | (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-5-hydroxy-2-[[(1S,2S,4S,6S,7S,8R,9S,12S,13R,16S)-6-hydroxy-4-methoxy-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]-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
SMILES (Canonical) | CC1C2C3(CCC4C(C3CC2(OC1(CCC(C)COC5C(C(C(C(O5)CO)O)O)O)O)OC)CC=C6C4(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C |
SMILES (Isomeric) | C[C@H]1[C@@H]2[C@]3(CC[C@H]4[C@H]([C@@H]3C[C@@]2(O[C@]1(CC[C@@H](C)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)OC)CC=C6[C@@]4(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C |
InChI | InChI=1S/C51H84O23/c1-21(19-66-44-39(62)37(60)34(57)30(17-52)70-44)9-14-50(64)22(2)43-49(5)13-11-27-26(28(49)16-51(43,65-6)74-50)8-7-24-15-25(10-12-48(24,27)4)69-47-42(73-46-40(63)36(59)32(55)23(3)68-46)41(35(58)31(18-53)71-47)72-45-38(61)33(56)29(54)20-67-45/h7,21-23,25-47,52-64H,8-20H2,1-6H3/t21-,22+,23+,25+,26-,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+/m1/s1 |
InChI Key | PJUMXAYAXGFUBE-QSPYUTMWSA-N |
Popularity | 0 references in papers |
Molecular Formula | C51H84O23 |
Molecular Weight | 1065.20 g/mol |
Exact Mass | 1064.54033892 g/mol |
Topological Polar Surface Area (TPSA) | 355.00 Ų |
XlogP | -1.40 |
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 | 99.17% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.85% | 96.09% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 98.48% | 95.93% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.25% | 97.25% |
CHEMBL2581 | P07339 | Cathepsin D | 95.04% | 98.95% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.73% | 97.09% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.38% | 100.00% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.69% | 95.89% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.84% | 94.75% |
CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 89.04% | 95.17% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.30% | 97.14% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.18% | 86.33% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.01% | 95.89% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.72% | 94.45% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.37% | 89.00% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 86.30% | 89.05% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.63% | 93.56% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.34% | 94.00% |
CHEMBL242 | Q92731 | Estrogen receptor beta | 83.05% | 98.35% |
CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.51% | 100.00% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.48% | 91.24% |
CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 80.73% | 92.78% |
CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.71% | 90.08% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.19% | 96.61% |
CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.03% | 92.88% |
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 viarum |
PubChem | 163061902 |
LOTUS | LTS0116204 |
wikiData | Q105210158 |