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(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(2R,7S,10S,14S,16S,17S,20S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracosan-7-yl]oxy]oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-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 9ca86288-9613-4be2-8109-914aeb27fff3
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-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(2R,7S,10S,14S,16S,17S,20S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracosan-7-yl]oxy]oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC1CCC2C(C3C(N2C1)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)O)C)C)C
SMILES (Isomeric) C[C@H]1CC[C@H]2[C@H](C3C(N2C1)CC4[C@@]3(CCC5[C@H]4CCC6[C@@]5(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)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)C)C)C
InChI InChI=1S/C50H83NO20/c1-20-5-8-27-21(2)33-28(51(27)15-20)14-26-24-7-6-22-13-23(9-11-49(22,3)25(24)10-12-50(26,33)4)65-46-41(63)38(60)42(32(18-54)68-46)69-48-44(71-47-40(62)37(59)35(57)30(16-52)66-47)43(36(58)31(17-53)67-48)70-45-39(61)34(56)29(55)19-64-45/h20-48,52-63H,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-/m0/s1
InChI Key KWRYHKRVKRBBBU-KCYNTSBZSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C50H83NO20
Molecular Weight 1018.20 g/mol
Exact Mass 1017.55084404 g/mol
Topological Polar Surface Area (TPSA) 320.00 Ų
XlogP 0.00

Synonyms

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C10803
AC1L9DRZ

2D Structure

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2D Structure of (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(2R,7S,10S,14S,16S,17S,20S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracosan-7-yl]oxy]oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-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 98.77% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.43% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.95% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.57% 97.09%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 95.01% 89.05%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 93.81% 96.77%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 92.23% 92.86%
CHEMBL226 P30542 Adenosine A1 receptor 91.99% 95.93%
CHEMBL233 P35372 Mu opioid receptor 91.87% 97.93%
CHEMBL204 P00734 Thrombin 91.62% 96.01%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.14% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.61% 92.94%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.22% 86.33%
CHEMBL206 P03372 Estrogen receptor alpha 88.17% 97.64%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 88.16% 95.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.65% 94.45%
CHEMBL237 P41145 Kappa opioid receptor 87.14% 98.10%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 87.14% 95.58%
CHEMBL5255 O00206 Toll-like receptor 4 86.52% 92.50%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 85.36% 97.86%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 85.26% 98.46%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 84.70% 97.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.79% 96.90%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 82.21% 97.29%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 82.17% 96.21%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 82.00% 80.33%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.99% 100.00%
CHEMBL2094135 Q96BI3 Gamma-secretase 81.66% 98.05%
CHEMBL5524 Q99873 Protein-arginine N-methyltransferase 1 81.64% 96.67%
CHEMBL4581 P52732 Kinesin-like protein 1 81.56% 93.18%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 81.51% 99.17%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 81.30% 95.83%
CHEMBL1974 P36888 Tyrosine-protein kinase receptor FLT3 81.23% 91.83%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 81.11% 95.36%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.09% 95.89%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 80.71% 93.10%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.50% 89.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.22% 91.24%
CHEMBL2581 P07339 Cathepsin D 80.19% 98.95%

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.
Solanum acaule
Solanum demissum
Solanum tuberosum

Cross-Links

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PubChem 118701441
LOTUS LTS0200979
wikiData Q105147079