(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2S,3S,4R,5R,6S)-6-[(1R,2S,3S,4R,5'R,6R,7S,8R,9S,12S,13S,15R,16R,18S)-3,15-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Internal ID | f08cffd9-c950-4d04-801a-b63663cec6ce |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
IUPAC Name | (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2S,3S,4R,5R,6S)-6-[(1R,2S,3S,4R,5'R,6R,7S,8R,9S,12S,13S,15R,16R,18S)-3,15-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
SMILES (Canonical) | CC1CCC2(C(C3C(O2)C(C4C3(CCC5C4CCC6C5(CC(C(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)CO)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O)C)C)O)C)OC1 |
SMILES (Isomeric) | C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)[C@H]([C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(C[C@H]([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)CO)O)O[C@@H]9[C@H]([C@@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)C)C)O)C)OC1 |
InChI | InChI=1S/C56H92O29/c1-19-7-10-56(75-17-19)20(2)31-45(85-56)37(67)32-22-6-5-21-11-26(24(61)12-55(21,4)23(22)8-9-54(31,32)3)76-50-42(72)39(69)44(30(16-60)80-50)81-53-48(47(36(66)29(15-59)79-53)83-49-40(70)33(63)25(62)18-74-49)84-52-43(73)46(35(65)28(14-58)78-52)82-51-41(71)38(68)34(64)27(13-57)77-51/h19-53,57-73H,5-18H2,1-4H3/t19-,20+,21+,22-,23+,24-,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+,52+,53+,54-,55+,56-/m1/s1 |
InChI Key | UVYVLBIGDKGWPX-CVNUJVOASA-N |
Popularity | 0 references in papers |
Molecular Formula | C56H92O29 |
Molecular Weight | 1229.30 g/mol |
Exact Mass | 1228.57242689 g/mol |
Topological Polar Surface Area (TPSA) | 455.00 Ų |
XlogP | -3.90 |
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 |
---|---|---|---|---|---|
CHEMBL1963 | P16473 | Thyroid stimulating hormone receptor |
501.2 nM |
Potency |
via Super-PRED
|
Predicted Targets (via Super-PRED):
CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
---|---|---|---|---|
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.00% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.83% | 91.11% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 97.48% | 96.61% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.42% | 97.09% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 93.17% | 95.93% |
CHEMBL233 | P35372 | Mu opioid receptor | 93.00% | 97.93% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.74% | 100.00% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 92.66% | 95.50% |
CHEMBL237 | P41145 | Kappa opioid receptor | 91.43% | 98.10% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.29% | 97.25% |
CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 89.89% | 97.28% |
CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 88.89% | 95.58% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.24% | 96.77% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 88.08% | 89.05% |
CHEMBL259 | P32245 | Melanocortin receptor 4 | 88.08% | 95.38% |
CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 87.98% | 97.86% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.63% | 86.33% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 87.62% | 92.50% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 87.25% | 96.21% |
CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 85.94% | 97.33% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 84.29% | 95.83% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.04% | 94.45% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.98% | 93.04% |
CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 83.73% | 92.86% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.52% | 95.89% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.08% | 100.00% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.95% | 91.24% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.19% | 95.89% |
CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.60% | 96.38% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.59% | 92.94% |
CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 81.49% | 99.17% |
CHEMBL4370 | P16662 | UDP-glucuronosyltransferase 2B7 | 80.91% | 100.00% |
CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.63% | 97.29% |
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.
Digitalis lanata |
PubChem | 162941275 |
LOTUS | LTS0203552 |
wikiData | Q105280201 |