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(2R,3R,4S,5R,6R)-2-[(2R)-4-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18R)-6-hydroxy-16-[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-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 1d1da315-bcfc-4dd5-a8ce-686360b9b6d2
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name (2R,3R,4S,5R,6R)-2-[(2R)-4-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18R)-6-hydroxy-16-[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)O
SMILES (Isomeric) C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)C)C)O[C@@]1(CC[C@@H](C)CO[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)O
InChI InChI=1S/C51H86O24/c1-20(19-67-45-40(63)37(60)33(56)28(15-52)69-45)7-12-51(66)21(2)32-27(75-51)14-26-24-6-5-22-13-23(8-10-49(22,3)25(24)9-11-50(26,32)4)68-48-44(74-47-42(65)39(62)35(58)30(17-54)71-47)43(36(59)31(18-55)72-48)73-46-41(64)38(61)34(57)29(16-53)70-46/h20-48,52-66H,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-/m1/s1
InChI Key RIQJROBIWRBZAI-GZFCNXPASA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C51H86O24
Molecular Weight 1083.20 g/mol
Exact Mass 1082.55090361 g/mol
Topological Polar Surface Area (TPSA) 387.00 Ų
XlogP -0.90

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R,3R,4S,5R,6R)-2-[(2R)-4-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18R)-6-hydroxy-16-[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-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 98.14% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.71% 91.11%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 94.83% 96.21%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.65% 97.09%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 94.49% 92.86%
CHEMBL237 P41145 Kappa opioid receptor 93.36% 98.10%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.56% 94.45%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 90.89% 89.05%
CHEMBL220 P22303 Acetylcholinesterase 90.57% 94.45%
CHEMBL4302 P08183 P-glycoprotein 1 90.55% 92.98%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.52% 100.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 90.07% 96.61%
CHEMBL233 P35372 Mu opioid receptor 89.77% 97.93%
CHEMBL2094135 Q96BI3 Gamma-secretase 89.69% 98.05%
CHEMBL4581 P52732 Kinesin-like protein 1 89.49% 93.18%
CHEMBL226 P30542 Adenosine A1 receptor 89.33% 95.93%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 89.23% 95.36%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 88.06% 97.29%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 87.21% 95.58%
CHEMBL2996 Q05655 Protein kinase C delta 86.88% 97.79%
CHEMBL206 P03372 Estrogen receptor alpha 86.73% 97.64%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.76% 97.25%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.69% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.51% 93.56%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.35% 96.47%
CHEMBL5255 O00206 Toll-like receptor 4 85.16% 92.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.91% 95.89%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 84.82% 98.46%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.91% 96.77%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 82.87% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.54% 95.50%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 82.37% 97.86%
CHEMBL242 Q92731 Estrogen receptor beta 82.25% 98.35%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.22% 100.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.37% 100.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.13% 91.03%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.94% 89.00%
CHEMBL5524 Q99873 Protein-arginine N-methyltransferase 1 80.83% 96.67%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.58% 97.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.07% 97.14%

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 gigantea

Cross-Links

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PubChem 163006042
LOTUS LTS0063876
wikiData Q105237070