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(2R,3S,4R,5R,6S)-2-[(2R,3S,4R,5S,6S)-2-[(2R,3S,4R,5S,6S)-2-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4R,5'R,6R,7R,8S,9S,12R,13R,16R,18R,19R)-19-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-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 8a312e42-9065-4338-8dc2-e918a0d5be67
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name (2R,3S,4R,5R,6S)-2-[(2R,3S,4R,5S,6S)-2-[(2R,3S,4R,5S,6S)-2-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4R,5'R,6R,7R,8S,9S,12R,13R,16R,18R,19R)-19-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)CO)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)C)O)C)C)OC1
SMILES (Isomeric) C[C@@H]1CC[C@@]2([C@@H]([C@@H]3[C@H](O2)C[C@@H]4[C@@]3(CC[C@@H]5[C@H]4C[C@H]([C@H]6[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]2[C@H]([C@@H]([C@H]([C@@H](O2)CO)O)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)CO)O)O)O)O)O)O)C)O)C)C)OC1
InChI InChI=1S/C56H92O28/c1-20-5-10-56(74-18-20)21(2)34-29(84-56)13-25-23-12-27(61)26-11-22(6-8-54(26,3)24(23)7-9-55(25,34)4)75-50-43(71)40(68)45(33(17-60)79-50)80-53-48(47(38(66)32(16-59)78-53)82-49-41(69)35(63)28(62)19-73-49)83-52-44(72)46(37(65)31(15-58)77-52)81-51-42(70)39(67)36(64)30(14-57)76-51/h20-53,57-72H,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-,52-,53-,54-,55+,56-/m1/s1
InChI Key GRTVHADQQMGAAO-WAOFJNROSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C56H92O28
Molecular Weight 1213.30 g/mol
Exact Mass 1212.57751227 g/mol
Topological Polar Surface Area (TPSA) 434.00 Ų
XlogP -3.30

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R,3S,4R,5R,6S)-2-[(2R,3S,4R,5S,6S)-2-[(2R,3S,4R,5S,6S)-2-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4R,5'R,6R,7R,8S,9S,12R,13R,16R,18R,19R)-19-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-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 98.00% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.25% 91.11%
CHEMBL218 P21554 Cannabinoid CB1 receptor 96.10% 96.61%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.32% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 94.08% 95.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.66% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.39% 97.25%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 92.22% 95.50%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 91.07% 95.58%
CHEMBL237 P41145 Kappa opioid receptor 90.60% 98.10%
CHEMBL206 P03372 Estrogen receptor alpha 90.39% 97.64%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.08% 100.00%
CHEMBL233 P35372 Mu opioid receptor 89.62% 97.93%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 89.58% 97.86%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 89.45% 92.86%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 88.29% 97.31%
CHEMBL5255 O00206 Toll-like receptor 4 87.77% 92.50%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.70% 96.77%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 87.15% 96.21%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 85.60% 97.29%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 84.61% 89.05%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.43% 91.24%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.85% 95.89%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 83.68% 86.92%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.68% 92.94%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 83.52% 97.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.37% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.05% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.96% 86.33%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.24% 93.04%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.19% 97.28%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.95% 92.62%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 80.88% 92.78%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 80.70% 92.32%
CHEMBL5524 Q99873 Protein-arginine N-methyltransferase 1 80.45% 96.67%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 80.17% 98.99%

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.
Allium obliquum

Cross-Links

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PubChem 162928017
LOTUS LTS0182487
wikiData Q105016534