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(2R,3R,4S,5S,6R)-2-[(2S)-4-[(1R,2S,4S,6S,7S,8R,9S,12S,13S,16S,18R)-16-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-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]icosan-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 897a7c6b-26c3-4695-9161-d5455d737707
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name (2R,3R,4S,5S,6R)-2-[(2S)-4-[(1R,2S,4S,6S,7S,8R,9S,12S,13S,16S,18R)-16-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-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]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)OC1(CCC(C)COC8C(C(C(C(O8)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[C@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)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)OC
InChI InChI=1S/C46H78O19/c1-20(19-59-41-38(56)35(53)32(50)28(16-47)61-41)8-13-46(58-5)21(2)31-27(65-46)15-26-24-7-6-22-14-23(9-11-44(22,3)25(24)10-12-45(26,31)4)60-43-40(37(55)34(52)30(18-49)63-43)64-42-39(57)36(54)33(51)29(17-48)62-42/h20-43,47-57H,6-19H2,1-5H3/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-/m0/s1
InChI Key FDASUPFDHLZNSK-MDNZVZNASA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C46H78O19
Molecular Weight 935.10 g/mol
Exact Mass 934.51373025 g/mol
Topological Polar Surface Area (TPSA) 296.00 Ų
XlogP 1.30

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-[(2S)-4-[(1R,2S,4S,6S,7S,8R,9S,12S,13S,16S,18R)-16-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-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]icosan-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 98.54% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.99% 91.11%
CHEMBL237 P41145 Kappa opioid receptor 94.79% 98.10%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.33% 97.09%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 93.95% 96.21%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.28% 94.45%
CHEMBL2094135 Q96BI3 Gamma-secretase 92.34% 98.05%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 92.14% 92.86%
CHEMBL233 P35372 Mu opioid receptor 91.96% 97.93%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 91.21% 89.05%
CHEMBL218 P21554 Cannabinoid CB1 receptor 91.16% 96.61%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.95% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.51% 100.00%
CHEMBL4581 P52732 Kinesin-like protein 1 89.44% 93.18%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 89.38% 95.36%
CHEMBL226 P30542 Adenosine A1 receptor 88.81% 95.93%
CHEMBL2996 Q05655 Protein kinase C delta 87.81% 97.79%
CHEMBL2730 P21980 Protein-glutamine gamma-glutamyltransferase 87.35% 92.38%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 87.02% 95.58%
CHEMBL4302 P08183 P-glycoprotein 1 86.66% 92.98%
CHEMBL220 P22303 Acetylcholinesterase 86.36% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.00% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.99% 95.89%
CHEMBL206 P03372 Estrogen receptor alpha 84.78% 97.64%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 84.71% 98.46%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.56% 92.94%
CHEMBL1871 P10275 Androgen Receptor 83.58% 96.43%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.38% 96.47%
CHEMBL5255 O00206 Toll-like receptor 4 83.14% 92.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.08% 100.00%
CHEMBL204 P00734 Thrombin 82.93% 96.01%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 82.65% 97.29%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 82.27% 97.86%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 82.23% 97.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.96% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.46% 95.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.76% 93.56%

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.
Anemarrhena asphodeloides

Cross-Links

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PubChem 124864709
LOTUS LTS0161444
wikiData Q104993483