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Capsicoside E

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 650556db-3f6d-40a1-a502-32048c11cad4
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name (2R,3R,4S,5S,6R)-2-[4-[(1R,2S,4S,7S,8R,9S,12S,13S,15R,16R,18S)-16-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(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-methylidenebutoxy]-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)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)CO)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O)C)C)OC1(CCC(=C)COC1C(C(C(C(O1)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[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)C)C)OC1(CCC(=C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)OC
InChI InChI=1S/C64H106O35/c1-22(21-87-56-47(81)43(77)38(72)31(15-65)89-56)8-11-64(86-5)23(2)37-30(99-64)13-27-25-7-6-24-12-29(28(71)14-63(24,4)26(25)9-10-62(27,37)3)88-57-50(84)46(80)52(36(20-70)94-57)95-61-55(54(42(76)35(19-69)93-61)97-59-49(83)45(79)40(74)33(17-67)91-59)98-60-51(85)53(41(75)34(18-68)92-60)96-58-48(82)44(78)39(73)32(16-66)90-58/h23-61,65-85H,1,6-21H2,2-5H3/t23-,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-,53-,54-,55+,56+,57+,58-,59-,60-,61-,62-,63-,64?/m0/s1
InChI Key PRHKAXKZWQKOLN-FFYBEAOXSA-N
Popularity 6 references in papers

Physical and Chemical Properties

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Molecular Formula C64H106O35
Molecular Weight 1435.50 g/mol
Exact Mass 1434.6514651 g/mol
Topological Polar Surface Area (TPSA) 554.00 Ų
XlogP -5.00

Synonyms

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CHEMBL2271378
DTXSID701098263
446290-90-0
(2alpha,3beta,5alpha)-26-(beta-D-Glucopyranosyloxy)-2-hydroxy-22-methoxyfurost-25(27)-en-3-yl O-beta-D-glucopyranosyl-(1-->3)-O-beta-D-glucopyranosyl-(1-->2)-O-[beta-D-glucopyranosyl-(1-->3)]-O-beta-D-glucopyranosyl-(1-->4)-beta-D-galactopyranoside
26-O-beta-D-Glucopyranosyl-22-O-methyl-5alpha-furost-25(27)-en-2alpha,3beta,22ksi,26-tetraol-3-O-beta-D-glucopyranosyl(1->3)-beta-D-glucopyranosyl(1->2)-[beta-D-glucopyranosyl(1->3)]-beta-D-glucopyranosyl(1->4)-beta-D-galactopyranoside

2D Structure

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2D Structure of Capsicoside E

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 98.87% 96.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 98.20% 96.61%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.03% 91.11%
CHEMBL204 P00734 Thrombin 97.77% 96.01%
CHEMBL237 P41145 Kappa opioid receptor 94.72% 98.10%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 94.44% 96.21%
CHEMBL220 P22303 Acetylcholinesterase 94.26% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.36% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.28% 94.45%
CHEMBL233 P35372 Mu opioid receptor 93.12% 97.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.03% 100.00%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 89.30% 89.05%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 88.75% 95.50%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 88.23% 96.38%
CHEMBL2730 P21980 Protein-glutamine gamma-glutamyltransferase 88.20% 92.38%
CHEMBL4581 P52732 Kinesin-like protein 1 87.77% 93.18%
CHEMBL5255 O00206 Toll-like receptor 4 86.14% 92.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.91% 95.89%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.72% 96.77%
CHEMBL259 P32245 Melanocortin receptor 4 85.53% 95.38%
CHEMBL1871 P10275 Androgen Receptor 85.30% 96.43%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.64% 86.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.24% 95.89%
CHEMBL4370 P16662 UDP-glucuronosyltransferase 2B7 83.14% 100.00%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 81.85% 92.86%
CHEMBL2094135 Q96BI3 Gamma-secretase 81.80% 98.05%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.58% 97.25%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.27% 91.03%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 81.21% 97.29%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.85% 100.00%
CHEMBL2996 Q05655 Protein kinase C delta 80.77% 97.79%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.67% 100.00%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 80.02% 97.86%

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 10898580
LOTUS LTS0082149
wikiData Q105213715