(2S,3R,4S,5R)-2-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,15R,16R,18S)-15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxane-3,4,5-triol
Internal ID | 7ab504f9-7131-451d-a577-ab6cdb1afccd |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
IUPAC Name | (2S,3R,4S,5R)-2-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,15R,16R,18S)-15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxane-3,4,5-triol |
SMILES (Canonical) | CC1CCC2(C(C3C(O2)CC4C3(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(CO2)O)O)O)O)O)O)O)C)C)C)OC1 |
SMILES (Isomeric) | C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[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](CO2)O)O)O)O)O)O)O)C)C)C)OC1 |
InChI | InChI=1S/C55H90O27/c1-20-7-10-55(73-17-20)21(2)34-30(82-55)12-25-23-6-5-22-11-29(26(59)13-54(22,4)24(23)8-9-53(25,34)3)74-50-42(69)39(66)44(33(16-58)77-50)78-52-47(46(38(65)32(15-57)76-52)80-49-41(68)36(63)28(61)19-72-49)81-51-43(70)45(37(64)31(14-56)75-51)79-48-40(67)35(62)27(60)18-71-48/h20-52,56-70H,5-19H2,1-4H3/t20-,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-/m1/s1 |
InChI Key | BRHFWYUQJFBANT-TWWSYHCDSA-N |
Popularity | 0 references in papers |
Molecular Formula | C55H90O27 |
Molecular Weight | 1183.30 g/mol |
Exact Mass | 1182.56694759 g/mol |
Topological Polar Surface Area (TPSA) | 414.00 Ų |
XlogP | -2.90 |
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 |
---|---|---|---|---|---|
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 | 98.46% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.35% | 91.11% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 97.21% | 96.61% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.99% | 97.09% |
CHEMBL204 | P00734 | Thrombin | 94.44% | 96.01% |
CHEMBL233 | P35372 | Mu opioid receptor | 94.20% | 97.93% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 92.68% | 95.50% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 92.56% | 95.93% |
CHEMBL237 | P41145 | Kappa opioid receptor | 92.16% | 98.10% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.05% | 100.00% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.06% | 96.77% |
CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 89.91% | 97.86% |
CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 89.70% | 92.86% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.89% | 94.45% |
CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 88.86% | 95.58% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 88.80% | 96.21% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 88.44% | 92.50% |
CHEMBL259 | P32245 | Melanocortin receptor 4 | 87.51% | 95.38% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.14% | 97.25% |
CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.84% | 96.38% |
CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 85.73% | 97.28% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.54% | 100.00% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 84.56% | 86.92% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 84.34% | 89.05% |
CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 84.31% | 97.29% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.68% | 95.89% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.49% | 95.89% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.08% | 92.94% |
CHEMBL4370 | P16662 | UDP-glucuronosyltransferase 2B7 | 82.72% | 100.00% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.09% | 91.24% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.79% | 95.83% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.67% | 86.33% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.60% | 93.04% |
CHEMBL5524 | Q99873 | Protein-arginine N-methyltransferase 1 | 81.52% | 96.67% |
CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 81.18% | 99.17% |
CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 80.88% | 100.00% |
CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 80.37% | 92.78% |
CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 80.05% | 98.99% |
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.
Yucca gloriosa |
PubChem | 162917416 |
LOTUS | LTS0226258 |
wikiData | Q104944799 |