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(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18S)-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]icosan-16-yl]oxy]oxan-2-yl]methoxy]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 6c03f6e7-1acc-4e1f-9338-4cfc8e121e55
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18S)-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]icosan-16-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
SMILES (Canonical) CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)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]([C@H](O7)CO)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/C45H76O19/c1-19(17-58-40-37(54)34(51)31(48)27(15-46)61-40)7-12-45(57)20(2)30-26(64-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)60-42-39(56)36(53)33(50)29(63-42)18-59-41-38(55)35(52)32(49)28(16-47)62-41/h19-42,46-57H,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+,45-/m1/s1
InChI Key XDJRIVOSNYPOEY-HDTVSMPGSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C45H76O19
Molecular Weight 921.10 g/mol
Exact Mass 920.49808019 g/mol
Topological Polar Surface Area (TPSA) 307.00 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-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18S)-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]icosan-16-yl]oxy]oxan-2-yl]methoxy]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 98.23% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.14% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.18% 97.09%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 95.30% 92.86%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 94.36% 89.05%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 94.16% 96.21%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.93% 97.25%
CHEMBL237 P41145 Kappa opioid receptor 92.94% 98.10%
CHEMBL220 P22303 Acetylcholinesterase 92.23% 94.45%
CHEMBL226 P30542 Adenosine A1 receptor 92.13% 95.93%
CHEMBL2996 Q05655 Protein kinase C delta 91.79% 97.79%
CHEMBL218 P21554 Cannabinoid CB1 receptor 91.72% 96.61%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.37% 94.45%
CHEMBL4581 P52732 Kinesin-like protein 1 91.27% 93.18%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.52% 100.00%
CHEMBL233 P35372 Mu opioid receptor 89.42% 97.93%
CHEMBL2094135 Q96BI3 Gamma-secretase 89.09% 98.05%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 89.07% 95.36%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.68% 96.47%
CHEMBL4302 P08183 P-glycoprotein 1 88.54% 92.98%
CHEMBL1871 P10275 Androgen Receptor 86.20% 96.43%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 85.98% 98.46%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.69% 95.89%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.10% 95.50%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 84.69% 100.00%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 84.57% 92.32%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 84.12% 92.50%
CHEMBL206 P03372 Estrogen receptor alpha 83.98% 97.64%
CHEMBL5255 O00206 Toll-like receptor 4 83.27% 92.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.03% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.88% 100.00%
CHEMBL242 Q92731 Estrogen receptor beta 82.65% 98.35%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 82.08% 82.50%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 81.72% 97.29%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.66% 93.56%
CHEMBL2360 P00492 Hypoxanthine-guanine phosphoribosyltransferase 81.64% 87.38%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.12% 89.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.84% 100.00%

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.
Helleborus viridis
Isodon rubescens
Taraxacum platycarpum

Cross-Links

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PubChem 163013982
LOTUS LTS0119237
wikiData Q105000682