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(2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[[(1R,2S,3R,4R,8S,9S,12S,13R,16S)-3-methoxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-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 c3962ecd-b83b-4acf-9f6a-61c0d8c33b88
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name (2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[[(1R,2S,3R,4R,8S,9S,12S,13R,16S)-3-methoxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(OC(C(C2O)OC3C(C(C(C(O3)C)O)O)O)OC4CCC5(C6CCC7(C(C6CC=C5C4)C(C8C7C(=C(O8)CCC(C)COC9C(C(C(C(O9)CO)O)O)O)C)OC)C)C)CO)O)O)O
SMILES (Isomeric) C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)O[C@H]4CC[C@@]5([C@H]6CC[C@]7([C@H]([C@@H]6CC=C5C4)[C@H]([C@H]8[C@@H]7C(=C(O8)CC[C@@H](C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)OC)C)C)CO)O)O)O
InChI InChI=1S/C52H84O22/c1-20(19-66-47-39(61)38(60)35(57)29(17-53)71-47)8-11-28-21(2)31-45(70-28)44(65-7)32-26-10-9-24-16-25(12-14-51(24,5)27(26)13-15-52(31,32)6)69-50-46(74-49-41(63)37(59)34(56)23(4)68-49)42(64)43(30(18-54)72-50)73-48-40(62)36(58)33(55)22(3)67-48/h9,20,22-23,25-27,29-50,53-64H,8,10-19H2,1-7H3/t20-,22+,23+,25+,26-,27+,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 FEIHPQZUCHSYKB-RKYHAAMKSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C52H84O22
Molecular Weight 1061.20 g/mol
Exact Mass 1060.54542430 g/mol
Topological Polar Surface Area (TPSA) 335.00 Ų
XlogP -1.50

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-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[[(1R,2S,3R,4R,8S,9S,12S,13R,16S)-3-methoxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-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 98.64% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.69% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 96.21% 95.93%
CHEMBL1937 Q92769 Histone deacetylase 2 94.63% 94.75%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.57% 97.25%
CHEMBL2581 P07339 Cathepsin D 94.23% 98.95%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 93.44% 89.05%
CHEMBL218 P21554 Cannabinoid CB1 receptor 92.82% 96.61%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.28% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.17% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.97% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.90% 94.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 89.90% 97.36%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.07% 97.09%
CHEMBL2996 Q05655 Protein kinase C delta 89.01% 97.79%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.91% 100.00%
CHEMBL325 Q13547 Histone deacetylase 1 87.78% 95.92%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 87.74% 97.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.52% 93.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.48% 94.45%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.42% 100.00%
CHEMBL233 P35372 Mu opioid receptor 86.19% 97.93%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.50% 86.33%
CHEMBL4581 P52732 Kinesin-like protein 1 84.31% 93.18%
CHEMBL5103 Q969S8 Histone deacetylase 10 83.99% 90.08%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.77% 96.47%
CHEMBL237 P41145 Kappa opioid receptor 82.51% 98.10%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 81.86% 97.47%
CHEMBL3401 O75469 Pregnane X receptor 81.52% 94.73%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 81.39% 91.65%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.33% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 81.04% 92.50%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.79% 96.00%

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.
Smilax china

Cross-Links

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PubChem 163041818
LOTUS LTS0116463
wikiData Q104993980