(2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-6-[[(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]-2-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Internal ID | c2d73e3c-2bf4-4549-b00d-a898897a6480 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
IUPAC Name | (2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-6-[[(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]-2-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-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)OC8C(C(C(C(O8)C)O)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[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)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/C52H86O23/c1-21(20-67-45-38(61)37(60)34(57)30(18-53)71-45)10-15-51(65)22(2)44-50(6)14-12-28-27(29(50)17-52(44,66-7)75-51)9-8-25-16-26(11-13-49(25,28)5)70-48-43(74-47-40(63)36(59)33(56)24(4)69-47)41(64)42(31(19-54)72-48)73-46-39(62)35(58)32(55)23(3)68-46/h8,21-24,26-48,53-65H,9-20H2,1-7H3/t21-,22+,23+,24+,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+,52+/m1/s1 |
InChI Key | SZQBQBMHFAZGPS-FFBKFLEUSA-N |
Popularity | 0 references in papers |
Molecular Formula | C52H86O23 |
Molecular Weight | 1079.20 g/mol |
Exact Mass | 1078.55598899 g/mol |
Topological Polar Surface Area (TPSA) | 355.00 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 |
---|---|---|---|---|
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.88% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.84% | 96.09% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 97.56% | 95.93% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.21% | 97.25% |
CHEMBL2581 | P07339 | Cathepsin D | 93.56% | 98.95% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.96% | 97.09% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 92.60% | 89.05% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.29% | 100.00% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.93% | 95.89% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.11% | 95.89% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.24% | 94.75% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.82% | 93.56% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.44% | 86.33% |
CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 87.15% | 95.17% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.95% | 89.00% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.51% | 97.14% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 84.35% | 97.79% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 84.07% | 97.36% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.01% | 94.45% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.96% | 94.00% |
CHEMBL242 | Q92731 | Estrogen receptor beta | 83.20% | 98.35% |
CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.79% | 91.71% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.34% | 96.61% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.33% | 100.00% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.28% | 100.00% |
CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 81.81% | 98.46% |
CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.57% | 90.08% |
CHEMBL3401 | O75469 | Pregnane X receptor | 80.42% | 94.73% |
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 | 163192201 |
LOTUS | LTS0068071 |
wikiData | Q105264319 |