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(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-3,5-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-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 375c3ec2-61a5-4960-88e4-bb9166779cfc
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-3,5-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-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CC(C(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)O)O)O)OC2C(C(C(CO2)O)OC2C(C(C(C(O2)C)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)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]([C@H](O9)CO)O)O)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)C)O)O)O)O)O)O)C)C)C)OC1
InChI InChI=1S/C56H92O27/c1-20-8-11-56(73-18-20)21(2)34-30(83-56)13-26-24-7-6-23-12-29(27(60)14-55(23,5)25(24)9-10-54(26,34)4)75-52-44(71)46(37(64)32(16-58)77-52)80-53-48(47(38(65)33(17-59)78-53)81-51-42(69)40(67)36(63)31(15-57)76-51)82-49-43(70)45(28(61)19-72-49)79-50-41(68)39(66)35(62)22(3)74-50/h20-53,57-71H,6-19H2,1-5H3/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+,56-/m1/s1
InChI Key BMZPOKBPKGAFLO-VUJLWDGDSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C56H92O27
Molecular Weight 1197.30 g/mol
Exact Mass 1196.58259765 g/mol
Topological Polar Surface Area (TPSA) 414.00 Ų
XlogP -1.90

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-3,5-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-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

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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 98.60% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.70% 91.11%
CHEMBL218 P21554 Cannabinoid CB1 receptor 95.94% 96.61%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.98% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 94.55% 95.93%
CHEMBL204 P00734 Thrombin 93.48% 96.01%
CHEMBL237 P41145 Kappa opioid receptor 92.96% 98.10%
CHEMBL233 P35372 Mu opioid receptor 92.74% 97.93%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 91.74% 97.86%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 91.59% 95.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.71% 100.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 89.32% 96.21%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 89.19% 97.31%
CHEMBL259 P32245 Melanocortin receptor 4 88.91% 95.38%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.88% 86.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.63% 95.89%
CHEMBL5255 O00206 Toll-like receptor 4 86.71% 92.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.33% 94.45%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 86.03% 92.86%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.66% 96.77%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.48% 92.94%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.04% 91.24%
CHEMBL5524 Q99873 Protein-arginine N-methyltransferase 1 83.93% 96.67%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.50% 100.00%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 82.81% 95.58%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 82.69% 97.50%
CHEMBL4482 O96013 Serine/threonine-protein kinase PAK 4 82.47% 95.42%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 82.42% 92.78%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.18% 89.00%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 81.92% 95.36%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.58% 95.89%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.54% 97.28%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 81.51% 100.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 81.31% 86.92%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 81.10% 95.83%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 81.00% 98.99%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 80.81% 89.05%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.22% 93.04%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 80.13% 99.17%

Plants that contains it

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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.
Yucca aloifolia

Cross-Links

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PubChem 162923497
LOTUS LTS0140032
wikiData Q104938693