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(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2S)-4-[(1R,2S,4S,6S,7S,8R,9S,12S,13S,16S,18R)-6-hydroxy-7,9,13-trimethyl-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]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 338f61fc-7643-4558-ac76-5ac4b82b86f4
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2S)-4-[(1R,2S,4S,6S,7S,8R,9S,12S,13S,16S,18R)-6-hydroxy-7,9,13-trimethyl-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]oxane-3,4,5-triol
SMILES (Canonical) CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)COC7C(C(C(CO7)O)O)O)O)O)O)C)C)OC1(CCC(C)COC8C(C(C(C(O8)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[C@H]5[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](CO7)O)O)O)O)O)O)C)C)O[C@]1(CC[C@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O
InChI InChI=1S/C44H74O18/c1-19(16-56-40-37(53)34(50)32(48)28(15-45)60-40)7-12-44(55)20(2)30-27(62-44)14-25-23-6-5-21-13-22(8-10-42(21,3)24(23)9-11-43(25,30)4)59-41-38(54)35(51)33(49)29(61-41)18-58-39-36(52)31(47)26(46)17-57-39/h19-41,45-55H,5-18H2,1-4H3/t19-,20-,21+,22-,23+,24-,25-,26+,27-,28+,29+,30-,31-,32+,33+,34-,35-,36+,37+,38+,39-,40+,41+,42-,43-,44-/m0/s1
InChI Key ISFAETRPBLFKQD-SHOSAXBMSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C44H74O18
Molecular Weight 891.00 g/mol
Exact Mass 890.48751551 g/mol
Topological Polar Surface Area (TPSA) 287.00 Ų
XlogP 0.20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2S)-4-[(1R,2S,4S,6S,7S,8R,9S,12S,13S,16S,18R)-6-hydroxy-7,9,13-trimethyl-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]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 98.29% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.91% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.46% 97.09%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 96.27% 92.86%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.87% 97.25%
CHEMBL226 P30542 Adenosine A1 receptor 95.68% 95.93%
CHEMBL220 P22303 Acetylcholinesterase 94.54% 94.45%
CHEMBL218 P21554 Cannabinoid CB1 receptor 93.09% 96.61%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 92.64% 96.21%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 92.52% 89.05%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.37% 94.45%
CHEMBL237 P41145 Kappa opioid receptor 92.14% 98.10%
CHEMBL204 P00734 Thrombin 91.94% 96.01%
CHEMBL4581 P52732 Kinesin-like protein 1 91.91% 93.18%
CHEMBL2996 Q05655 Protein kinase C delta 91.75% 97.79%
CHEMBL233 P35372 Mu opioid receptor 90.72% 97.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.63% 100.00%
CHEMBL4302 P08183 P-glycoprotein 1 90.57% 92.98%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 89.77% 95.36%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.71% 96.47%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.34% 96.77%
CHEMBL2094135 Q96BI3 Gamma-secretase 86.60% 98.05%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 86.60% 92.50%
CHEMBL1871 P10275 Androgen Receptor 86.51% 96.43%
CHEMBL2360 P00492 Hypoxanthine-guanine phosphoribosyltransferase 86.34% 87.38%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 85.87% 92.32%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 85.33% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.27% 95.50%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 85.20% 97.29%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.11% 95.89%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 84.00% 98.46%
CHEMBL206 P03372 Estrogen receptor alpha 83.57% 97.64%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 83.11% 82.50%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 82.45% 80.33%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.20% 92.94%
CHEMBL5255 O00206 Toll-like receptor 4 82.17% 92.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.63% 89.00%
CHEMBL5524 Q99873 Protein-arginine N-methyltransferase 1 81.60% 96.67%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 81.59% 97.86%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.99% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.49% 95.89%
CHEMBL242 Q92731 Estrogen receptor beta 80.47% 98.35%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.17% 96.90%

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 163050327
LOTUS LTS0196277
wikiData Q105119467