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(2S,3R,4S,5R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,15R,16R,18S)-15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxane-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 c8d7de2b-1a72-49ff-9135-e9e7ae19be65
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name (2S,3R,4S,5R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,15R,16R,18S)-15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxane-3,4,5-triol
SMILES (Canonical) CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CC(C(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)O)O)O)O)C)C)C)OC1
SMILES (Isomeric) C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(C[C@H]([C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)O)O)O)C)C)C)OC1
InChI InChI=1S/C44H72O18/c1-18-7-10-44(56-16-18)19(2)30-27(62-44)12-23-21-6-5-20-11-26(24(47)13-43(20,4)22(21)8-9-42(23,30)3)57-40-35(53)33(51)37(29(15-46)59-40)60-41-36(54)38(32(50)28(14-45)58-41)61-39-34(52)31(49)25(48)17-55-39/h18-41,45-54H,5-17H2,1-4H3/t18-,19+,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-/m1/s1
InChI Key VWAWMGXCAPZVKB-FCOYGKICSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C44H72O18
Molecular Weight 889.00 g/mol
Exact Mass 888.47186544 g/mol
Topological Polar Surface Area (TPSA) 276.00 Ų
XlogP 0.20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,3R,4S,5R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,15R,16R,18S)-15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxane-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 98.38% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.59% 91.11%
CHEMBL218 P21554 Cannabinoid CB1 receptor 97.19% 96.61%
CHEMBL204 P00734 Thrombin 95.55% 96.01%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.78% 97.09%
CHEMBL233 P35372 Mu opioid receptor 94.50% 97.93%
CHEMBL226 P30542 Adenosine A1 receptor 92.89% 95.93%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 92.43% 95.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.05% 100.00%
CHEMBL237 P41145 Kappa opioid receptor 91.44% 98.10%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.20% 97.25%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 90.17% 97.86%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 89.47% 92.86%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.67% 94.45%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.64% 96.77%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 87.39% 96.21%
CHEMBL5255 O00206 Toll-like receptor 4 87.13% 92.50%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 86.76% 95.58%
CHEMBL259 P32245 Melanocortin receptor 4 86.17% 95.38%
CHEMBL3922 P50579 Methionine aminopeptidase 2 85.83% 97.28%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 85.63% 86.92%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 85.61% 96.38%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.54% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.71% 92.94%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 83.89% 97.29%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 83.81% 89.05%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.68% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.49% 95.89%
CHEMBL4370 P16662 UDP-glucuronosyltransferase 2B7 82.72% 100.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 81.79% 95.83%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.67% 86.33%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 81.18% 99.17%
CHEMBL4581 P52732 Kinesin-like protein 1 81.05% 93.18%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 80.88% 100.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.54% 93.04%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 80.27% 95.36%
CHEMBL5524 Q99873 Protein-arginine N-methyltransferase 1 80.19% 96.67%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 80.04% 98.99%

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 162939203
LOTUS LTS0163172
wikiData Q105297974