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(2R,3R,4S,5S,6R)-2-[(2R)-4-[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-16-[(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-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 63c30908-64c2-433a-aa12-d8a1c7375168
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name (2R,3R,4S,5S,6R)-2-[(2R)-4-[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-16-[(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)OC8C(C(C(CO8)O)O)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)C)OC1(CCC(C)COC1C(C(C(C(O1)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=C5[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[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)C)O[C@@]1(CC[C@@H](C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)OC
InChI InChI=1S/C57H94O28/c1-22(20-75-50-43(70)40(67)37(64)31(16-58)78-50)8-13-57(74-5)23(2)35-30(85-57)15-28-26-7-6-24-14-25(9-11-55(24,3)27(26)10-12-56(28,35)4)77-54-49(84-52-44(71)41(68)38(65)32(17-59)79-52)45(72)47(34(19-61)81-54)82-53-46(73)48(39(66)33(18-60)80-53)83-51-42(69)36(63)29(62)21-76-51/h6,22-23,25-54,58-73H,7-21H2,1-5H3/t22-,23+,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+,57-/m1/s1
InChI Key URCWFQRAQPFOTE-XSUAUBKESA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C57H94O28
Molecular Weight 1227.30 g/mol
Exact Mass 1226.59316234 g/mol
Topological Polar Surface Area (TPSA) 434.00 Ų
XlogP -3.20

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-[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-16-[(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-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 99.13% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.91% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 98.40% 95.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.43% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.19% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.99% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.01% 100.00%
CHEMBL1914 P06276 Butyrylcholinesterase 90.11% 95.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 89.86% 96.61%
CHEMBL2581 P07339 Cathepsin D 89.61% 98.95%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 88.48% 89.05%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.30% 95.89%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 88.10% 94.08%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.14% 93.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.13% 95.89%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 86.17% 92.88%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.02% 86.33%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 85.18% 97.29%
CHEMBL4581 P52732 Kinesin-like protein 1 84.70% 93.18%
CHEMBL1937 Q92769 Histone deacetylase 2 84.60% 94.75%
CHEMBL3401 O75469 Pregnane X receptor 84.59% 94.73%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.01% 89.00%
CHEMBL237 P41145 Kappa opioid receptor 83.38% 98.10%
CHEMBL1871 P10275 Androgen Receptor 83.31% 96.43%
CHEMBL2360 P00492 Hypoxanthine-guanine phosphoribosyltransferase 82.87% 87.38%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.82% 100.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.48% 100.00%
CHEMBL2996 Q05655 Protein kinase C delta 82.31% 97.79%
CHEMBL5255 O00206 Toll-like receptor 4 81.87% 92.50%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 81.47% 92.86%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.73% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.52% 97.14%
CHEMBL5028 O14672 ADAM10 80.29% 97.50%

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.
Solanum lyratum

Cross-Links

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PubChem 163012979
LOTUS LTS0077090
wikiData Q105277670