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(2R,3R,4S,5S,6R)-2-[(2R)-4-[(1R,2S,4S,6S,7S,8R,9S,12S,13S,15R,16R,18S)-16-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,5S,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-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-hydroxy-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 fe99c260-af8c-4812-a967-9377a9e0141f
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name (2R,3R,4S,5S,6R)-2-[(2R)-4-[(1R,2S,4S,6S,7S,8R,9S,12S,13S,15R,16R,18S)-16-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,5S,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-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-hydroxy-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(CC(C(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)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(C[C@H]([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)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)C)C)O[C@]1(CC[C@@H](C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)OC
InChI InChI=1S/C52H88O25/c1-20(19-69-46-41(65)37(61)34(58)29(15-53)71-46)8-11-52(68-5)21(2)33-28(77-52)13-25-23-7-6-22-12-27(26(57)14-51(22,4)24(23)9-10-50(25,33)3)70-47-43(67)40(64)44(32(18-56)74-47)75-49-45(39(63)36(60)31(17-55)73-49)76-48-42(66)38(62)35(59)30(16-54)72-48/h20-49,53-67H,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-,47-,48+,49+,50+,51+,52+/m1/s1
InChI Key CKNKYVMVZPUAOQ-DHFPHYMFSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C52H88O25
Molecular Weight 1113.20 g/mol
Exact Mass 1112.56146829 g/mol
Topological Polar Surface Area (TPSA) 396.00 Ų
XlogP -1.90

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-[(1R,2S,4S,6S,7S,8R,9S,12S,13S,15R,16R,18S)-16-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,5S,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-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-hydroxy-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 98.79% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.57% 91.11%
CHEMBL218 P21554 Cannabinoid CB1 receptor 96.75% 96.61%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 94.36% 96.21%
CHEMBL220 P22303 Acetylcholinesterase 93.54% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.43% 97.09%
CHEMBL237 P41145 Kappa opioid receptor 93.35% 98.10%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 93.29% 92.86%
CHEMBL204 P00734 Thrombin 92.77% 96.01%
CHEMBL226 P30542 Adenosine A1 receptor 92.47% 95.93%
CHEMBL2094135 Q96BI3 Gamma-secretase 91.74% 98.05%
CHEMBL2730 P21980 Protein-glutamine gamma-glutamyltransferase 90.80% 92.38%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.76% 100.00%
CHEMBL4581 P52732 Kinesin-like protein 1 90.61% 93.18%
CHEMBL4302 P08183 P-glycoprotein 1 90.60% 92.98%
CHEMBL233 P35372 Mu opioid receptor 90.42% 97.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.55% 94.45%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 88.93% 95.36%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 88.43% 97.29%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.87% 97.25%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 87.84% 95.58%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 87.51% 89.05%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.50% 95.89%
CHEMBL2996 Q05655 Protein kinase C delta 86.82% 97.79%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.71% 95.89%
CHEMBL1871 P10275 Androgen Receptor 86.34% 96.43%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 85.77% 97.86%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.27% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.71% 95.50%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 84.65% 96.38%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.95% 97.14%
CHEMBL5255 O00206 Toll-like receptor 4 82.59% 92.50%
CHEMBL259 P32245 Melanocortin receptor 4 81.41% 95.38%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.11% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.03% 93.56%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 80.80% 91.03%
CHEMBL2007625 O75874 Isocitrate dehydrogenase [NADP] cytoplasmic 80.59% 99.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.46% 96.47%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 80.35% 98.46%

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.
Capsicum annuum

Cross-Links

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PubChem 162868629
LOTUS LTS0269678
wikiData Q104962556