(2R,3R,4R,5R,6S)-2-[[(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
Internal ID | 29671841-31e1-4b4a-a7c9-f54cc1e0511e |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
IUPAC Name | (2R,3R,4R,5R,6S)-2-[[(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol |
SMILES (Canonical) | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)COC8C(C(C(C(O8)C)O)O)O)O)O)OC9C(C(C(C(O9)CO)O)OC2C(C(C(CO2)O)OC2C(C(C(C(O2)CO)OC2C(C(C(C(O2)C)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)OC2C(C(C(CO2)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(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O[C@H]2[C@@H]([C@H]([C@H](CO2)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)C)C)C)OC1 |
InChI | InChI=1S/C73H120O39/c1-24-9-14-73(98-20-24)25(2)40-35(112-73)16-32-30-8-7-28-15-29(10-12-71(28,5)31(30)11-13-72(32,40)6)101-69-61(50(88)45(83)39(105-69)23-97-63-52(90)47(85)41(79)26(3)99-63)110-70-62(111-64-51(89)43(81)33(77)21-95-64)59(46(84)37(18-75)103-70)108-65-55(93)57(34(78)22-96-65)106-68-56(94)60(109-67-54(92)49(87)44(82)36(17-74)102-67)58(38(19-76)104-68)107-66-53(91)48(86)42(80)27(4)100-66/h24-70,74-94H,7-23H2,1-6H3/t24-,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-,57+,58-,59+,60-,61-,62-,63-,64+,65+,66+,67+,68+,69-,70+,71+,72+,73-/m1/s1 |
InChI Key | IULXGGGJIUVJPC-JIBISTNSSA-N |
Popularity | 0 references in papers |
Molecular Formula | C73H120O39 |
Molecular Weight | 1621.70 g/mol |
Exact Mass | 1620.7406740 g/mol |
Topological Polar Surface Area (TPSA) | 591.00 Ų |
XlogP | -6.20 |
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 | 98.52% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.09% | 91.11% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.90% | 97.09% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 95.92% | 95.93% |
CHEMBL233 | P35372 | Mu opioid receptor | 95.71% | 97.93% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 93.76% | 96.61% |
CHEMBL237 | P41145 | Kappa opioid receptor | 92.73% | 98.10% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 92.50% | 95.50% |
CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 91.58% | 97.86% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.61% | 97.25% |
CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 90.16% | 97.31% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.12% | 96.77% |
CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 89.97% | 95.58% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.52% | 100.00% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 88.90% | 89.05% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.81% | 92.94% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 88.39% | 92.50% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.99% | 94.45% |
CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 87.56% | 97.50% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 87.19% | 91.49% |
CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 86.91% | 92.86% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.62% | 89.00% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.09% | 100.00% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.95% | 95.89% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.90% | 91.24% |
CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 83.76% | 93.10% |
CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 83.51% | 80.33% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.10% | 96.21% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 83.07% | 95.83% |
CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 82.93% | 100.00% |
CHEMBL204 | P00734 | Thrombin | 82.70% | 96.01% |
CHEMBL1871 | P10275 | Androgen Receptor | 82.25% | 96.43% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.89% | 93.04% |
CHEMBL1914 | P06276 | Butyrylcholinesterase | 81.63% | 95.00% |
CHEMBL2094128 | P24941 | Cyclin-dependent kinase 2/cyclin A | 81.17% | 97.25% |
CHEMBL5524 | Q99873 | Protein-arginine N-methyltransferase 1 | 81.14% | 96.67% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.46% | 95.89% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.42% | 86.92% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.13% | 86.33% |
CHEMBL325 | Q13547 | Histone deacetylase 1 | 80.02% | 95.92% |
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.
Chlorophytum borivilianum |
PubChem | 25210147 |
LOTUS | LTS0135046 |
wikiData | Q105120699 |