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(2R,3R,4S,5S,6R)-2-[(2R)-4-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18R)-16-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-methoxy-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 8cc886bf-5469-46cc-b4d1-433430b9c94e
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name (2R,3R,4S,5S,6R)-2-[(2R)-4-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18R)-16-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-methoxy-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)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)OC
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[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)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)OC
InChI InChI=1S/C52H88O24/c1-21(20-68-46-41(64)37(60)34(57)29(16-53)70-46)8-13-52(67-5)22(2)33-28(76-52)15-27-25-7-6-23-14-24(9-11-50(23,3)26(25)10-12-51(27,33)4)69-47-43(66)40(63)44(32(19-56)73-47)74-49-45(39(62)36(59)31(18-55)72-49)75-48-42(65)38(61)35(58)30(17-54)71-48/h21-49,53-66H,6-20H2,1-5H3/t21-,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-/m1/s1
InChI Key WNRAWIXEVSVHFE-SOJYRBRGSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C52H88O24
Molecular Weight 1097.20 g/mol
Exact Mass 1096.56655367 g/mol
Topological Polar Surface Area (TPSA) 376.00 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,5S,6R)-2-[(2R)-4-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18R)-16-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-methoxy-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 98.51% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.99% 91.11%
CHEMBL237 P41145 Kappa opioid receptor 94.74% 98.10%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.33% 97.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 93.56% 96.61%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.93% 94.45%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 92.67% 92.86%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 92.24% 96.21%
CHEMBL2094135 Q96BI3 Gamma-secretase 92.18% 98.05%
CHEMBL233 P35372 Mu opioid receptor 92.15% 97.93%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.54% 97.25%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 91.21% 89.05%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 89.91% 97.29%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.51% 100.00%
CHEMBL4581 P52732 Kinesin-like protein 1 89.35% 93.18%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 89.32% 95.36%
CHEMBL226 P30542 Adenosine A1 receptor 89.14% 95.93%
CHEMBL2996 Q05655 Protein kinase C delta 88.07% 97.79%
CHEMBL2730 P21980 Protein-glutamine gamma-glutamyltransferase 87.61% 92.38%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 87.01% 95.58%
CHEMBL220 P22303 Acetylcholinesterase 86.88% 94.45%
CHEMBL4302 P08183 P-glycoprotein 1 86.66% 92.98%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.65% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.00% 95.89%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.81% 100.00%
CHEMBL206 P03372 Estrogen receptor alpha 84.71% 97.64%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 84.71% 98.46%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.93% 92.94%
CHEMBL1871 P10275 Androgen Receptor 83.58% 96.43%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.38% 96.47%
CHEMBL5255 O00206 Toll-like receptor 4 83.02% 92.50%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 82.27% 97.86%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 82.23% 97.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.96% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.96% 95.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.76% 93.56%
CHEMBL204 P00734 Thrombin 80.59% 96.01%

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.
Agave utahensis
Camellia sinensis

Cross-Links

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PubChem 44255232
LOTUS LTS0075947
wikiData Q104917540