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(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(1S,2R,5S,7S,10S,11S,14S,15R,17S,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracosan-7-yl]oxy]oxan-2-yl]methoxy]oxan-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 f23aa02b-f16e-4e05-880a-bd549a473509
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(1S,2R,5S,7S,10S,11S,14S,15R,17S,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracosan-7-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC1CCC2C(C3C(N2C1)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)O)O)C)C)C
SMILES (Isomeric) C[C@H]1CC[C@H]2C([C@H]3[C@@H](N2C1)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)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)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)66-46-41(62)39(60)36(57)32(69-46)19-65-48-44(71-47-42(63)38(59)35(56)30(16-52)67-47)43(37(58)31(17-53)68-48)70-45-40(61)34(55)29(54)18-64-45/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 PAKKOGHQESRQNE-QFQMQJEVSA-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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There are no found synonyms.

2D Structure

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2D Structure of (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(1S,2R,5S,7S,10S,11S,14S,15R,17S,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracosan-7-yl]oxy]oxan-2-yl]methoxy]oxan-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 98.89% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.38% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.14% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 96.29% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.28% 97.09%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 95.59% 89.05%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 94.12% 96.77%
CHEMBL233 P35372 Mu opioid receptor 92.54% 97.93%
CHEMBL204 P00734 Thrombin 91.19% 96.01%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 90.30% 92.86%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.97% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.14% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 88.69% 95.50%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.41% 92.94%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.22% 86.33%
CHEMBL5255 O00206 Toll-like receptor 4 87.86% 92.50%
CHEMBL1871 P10275 Androgen Receptor 86.93% 96.43%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 85.70% 97.86%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 84.86% 98.46%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.62% 96.90%
CHEMBL4581 P52732 Kinesin-like protein 1 84.40% 93.18%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 84.38% 96.21%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 84.23% 97.50%
CHEMBL206 P03372 Estrogen receptor alpha 84.06% 97.64%
CHEMBL237 P41145 Kappa opioid receptor 83.62% 98.10%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 83.36% 80.33%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.72% 95.83%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.20% 100.00%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 80.82% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.78% 89.00%
CHEMBL5524 Q99873 Protein-arginine N-methyltransferase 1 80.69% 96.67%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 80.57% 95.58%

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.
Blainvillea acmella
Solanum chacoense

Cross-Links

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PubChem 11968403
NPASS NPC11691