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Calcigeroside C1

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 496608be-7d67-4621-ab35-5fbd282dd057
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name [(3R,4S,5R,6S)-5-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R)-3,5-dihydroxy-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-[[(1S,4S,5R,8R,10R,14S,16S,19R)-5,9,9,14-tetramethyl-18-oxo-19-prop-1-en-2-yl-17-oxapentacyclo[14.2.1.01,14.04,13.05,10]nonadec-12-en-8-yl]oxy]oxan-3-yl] hydrogen sulfate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C54H84O28S/c1-20(2)31-25-15-53(7)23-9-10-29-51(4,5)30(12-13-52(29,6)22(23)11-14-54(31,53)50(66)76-25)77-48-43(34(60)28(19-72-48)82-83(67,68)69)81-49-44(80-46-36(62)35(61)32(58)26(16-55)74-46)37(63)40(21(3)73-49)78-47-39(65)42(33(59)27(17-56)75-47)79-45-38(64)41(70-8)24(57)18-71-45/h9,21-22,24-49,55-65H,1,10-19H2,2-8H3,(H,67,68,69)/t21-,22-,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+,52-,53+,54-/m1/s1
InChI Key CSPFWRNFXOPZJE-FIEIKGJDSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C54H84O28S
Molecular Weight 1213.30 g/mol
Exact Mass 1212.48698319 g/mol
Topological Polar Surface Area (TPSA) 422.00 Ų
XlogP -2.00

Synonyms

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RefChem:122736
253678-33-0
((3R,4S,5R,6S)-5-(((2S,3R,4S,5S,6R)-5-(((2S,3R,4S,5R,6R)-4-(((2S,3R,4S,5R)-3,5-dihydroxy-4-methoxyoxan-2-yl)oxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-4-hydroxy-6-methyl-3-(((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)oxan-2-yl)oxy)-4-hydroxy-6-(((1S,4S,5R,8R,10R,14S,16S,19R)-5,9,9,14-tetramethyl-18-oxo-19-(prop-1-en-2-yl)-17-oxapentacyclo(14.2.1.0,.0,.0,)nonadec-12-en-8-yl)oxy)oxan-3-yl)oxidanesulfonate
((3R,4S,5R,6S)-5-(((2S,3R,4S,5S,6R)-5-(((2S,3R,4S,5R,6R)-4-(((2S,3R,4S,5R)-3,5-dihydroxy-4-methoxyoxan-2-yl)oxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-4-hydroxy-6-methyl-3-(((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)oxan-2-yl)oxy)-4-hydroxy-6-(((1S,4S,5R,8R,10R,14S,16S,19R)-5,9,9,14-tetramethyl-18-oxo-19-(prop-1-en-2-yl)-17-oxapentacyclo(14.2.1.0,.0,.0,)nonadec-12-en-8-yl)oxy)oxan-3-yl)oxidanesulphonate
((3R,4S,5R,6S)-5-(((2S,3R,4S,5S,6R)-5-(((2S,3R,4S,5R,6R)-4-(((2S,3R,4S,5R)-3,5-dihydroxy-4-methoxyoxan-2-yl)oxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-4-hydroxy-6-methyl-3-(((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)oxan-2-yl)oxy)-4-hydroxy-6-(((1S,4S,5R,8R,10R,14S,16S,19R)-5,9,9,14-tetramethyl-18-oxo-19-(prop-1-en-2-yl)-17-oxapentacyclo(14.2.1.0,.0,.0,)nonadec-12-en-8-yl)oxy)oxan-3-yl)oxidanesulphonic acid
((3R,4S,5R,6S)-5-((2S,3R,4S,5S,6R)-5-((2S,3R,4S,5R,6R)-4-((2S,3R,4S,5R)-3,5-dihydroxy-4-methoxyoxan-2-yl)oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-4-hydroxy-6-methyl-3-((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)oxy-4-hydroxy-6-(((1S,4S,5R,8R,10R,14S,16S,19R)-5,9,9,14-tetramethyl-18-oxo-19-prop-1-en-2-yl-17-oxapentacyclo(14.2.1.01,14.04,13.05,10)nonadec-12-en-8-yl)oxy)oxan-3-yl) hydrogen sulfate
[(3R,4S,5R,6S)-5-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R)-3,5-dihydroxy-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-[[(1S,4S,5R,8R,10R,14S,16S,19R)-5,9,9,14-tetramethyl-18-oxo-19-prop-1-en-2-yl-17-oxapentacyclo[14.2.1.01,14.04,13.05,10]nonadec-12-en-8-yl]oxy]oxan-3-yl] hydrogen sulfate
[(3R,4S,5R,6S)-5-{[(2S,3R,4S,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R)-3,5-dihydroxy-4-methoxyoxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-methyl-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-{[(1S,4S,5R,8R,10R,14S,16S,19R)-5,9,9,14-tetramethyl-18-oxo-19-(prop-1-en-2-yl)-17-oxapentacyclo[14.2.1.0,.0,.0,]nonadec-12-en-8-yl]oxy}oxan-3-yl]oxidanesulfonate
[(3R,4S,5R,6S)-5-{[(2S,3R,4S,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R)-3,5-dihydroxy-4-methoxyoxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-methyl-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-{[(1S,4S,5R,8R,10R,14S,16S,19R)-5,9,9,14-tetramethyl-18-oxo-19-(prop-1-en-2-yl)-17-oxapentacyclo[14.2.1.0,.0,.0,]nonadec-12-en-8-yl]oxy}oxan-3-yl]oxidanesulphonate
[(3R,4S,5R,6S)-5-{[(2S,3R,4S,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R)-3,5-dihydroxy-4-methoxyoxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-methyl-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-{[(1S,4S,5R,8R,10R,14S,16S,19R)-5,9,9,14-tetramethyl-18-oxo-19-(prop-1-en-2-yl)-17-oxapentacyclo[14.2.1.0,.0,.0,]nonadec-12-en-8-yl]oxy}oxan-3-yl]oxidanesulphonic acid
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Calcigeroside C1

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.44% 91.11%
CHEMBL1937 Q92769 Histone deacetylase 2 95.81% 94.75%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.10% 96.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 94.98% 97.36%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.44% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.58% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.10% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.87% 100.00%
CHEMBL2581 P07339 Cathepsin D 89.74% 98.95%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.43% 92.94%
CHEMBL1871 P10275 Androgen Receptor 88.35% 96.43%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.01% 89.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 87.51% 97.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.21% 97.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.97% 94.00%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 86.60% 89.67%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 85.98% 95.83%
CHEMBL5255 O00206 Toll-like receptor 4 85.78% 92.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.54% 94.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.26% 94.45%
CHEMBL226 P30542 Adenosine A1 receptor 84.86% 95.93%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.29% 95.89%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 83.46% 86.92%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.86% 99.23%
CHEMBL340 P08684 Cytochrome P450 3A4 82.28% 91.19%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.79% 97.14%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.82% 95.50%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 80.36% 91.03%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.06% 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.
There are no matching plants.

Cross-Links

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PubChem 163103732
LOTUS LTS0141051
wikiData Q104969486