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(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(1S,2S,4S,6S,7S,8R,9S,12S,13R,16S)-6-hydroxy-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]icos-18-en-16-yl]oxy]oxan-2-yl]methoxy]-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-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 cb412ead-a29d-4860-9ddf-398fa46cca68
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(1S,2S,4S,6S,7S,8R,9S,12S,13R,16S)-6-hydroxy-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]icos-18-en-16-yl]oxy]oxan-2-yl]methoxy]-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)OC8C(C(C(CO8)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)O)O)O)C)C)OC1(CCC(C)COC1C(C(C(C(O1)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=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)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)O
InChI InChI=1S/C56H92O27/c1-21(18-73-49-43(68)40(65)37(62)31(16-57)78-49)8-13-56(72)22(2)34-30(83-56)15-28-26-7-6-24-14-25(9-11-54(24,4)27(26)10-12-55(28,34)5)77-52-45(70)41(66)38(63)33(80-52)20-75-53-48(82-51-44(69)39(64)35(60)23(3)76-51)46(71)47(32(17-58)79-53)81-50-42(67)36(61)29(59)19-74-50/h6,21-23,25-53,57-72H,7-20H2,1-5H3/t21-,22+,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+/m1/s1
InChI Key BTKYWGCMCQREJD-RKHPILSSSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C56H92O27
Molecular Weight 1197.30 g/mol
Exact Mass 1196.58259765 g/mol
Topological Polar Surface Area (TPSA) 425.00 Ų
XlogP -3.80

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,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(1S,2S,4S,6S,7S,8R,9S,12S,13R,16S)-6-hydroxy-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]icos-18-en-16-yl]oxy]oxan-2-yl]methoxy]-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-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
CHEMBL226 P30542 Adenosine A1 receptor 99.54% 95.93%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.25% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.84% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.12% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.89% 97.09%
CHEMBL1914 P06276 Butyrylcholinesterase 93.60% 95.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.72% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.71% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.17% 89.00%
CHEMBL2581 P07339 Cathepsin D 91.09% 98.95%
CHEMBL218 P21554 Cannabinoid CB1 receptor 90.47% 96.61%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 90.14% 89.05%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.70% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.34% 86.33%
CHEMBL2360 P00492 Hypoxanthine-guanine phosphoribosyltransferase 87.89% 87.38%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.80% 93.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.18% 95.89%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 87.09% 92.86%
CHEMBL1937 Q92769 Histone deacetylase 2 86.19% 94.75%
CHEMBL2996 Q05655 Protein kinase C delta 84.85% 97.79%
CHEMBL1871 P10275 Androgen Receptor 84.66% 96.43%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.99% 96.90%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 83.81% 97.29%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 83.77% 100.00%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 83.71% 92.32%
CHEMBL4581 P52732 Kinesin-like protein 1 83.69% 93.18%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.69% 100.00%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 82.55% 91.71%
CHEMBL3401 O75469 Pregnane X receptor 82.47% 94.73%
CHEMBL5028 O14672 ADAM10 82.37% 97.50%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.30% 95.50%
CHEMBL242 Q92731 Estrogen receptor beta 82.16% 98.35%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.97% 94.00%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 80.90% 98.46%
CHEMBL5255 O00206 Toll-like receptor 4 80.51% 92.50%

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.
Trigonella foenum-graecum

Cross-Links

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PubChem 163076271
LOTUS LTS0227828
wikiData Q104945690