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k-Strophanthoside

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 eb61eaf2-b97e-4f33-9911-de46730ef006
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives
IUPAC Name (3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-3-[(2R,4S,5R,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
SMILES (Canonical) CC1C(C(CC(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)C=O)OC)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O
SMILES (Isomeric) C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O
InChI InChI=1S/C42H64O19/c1-19-36(61-38-35(51)33(49)31(47)27(60-38)17-56-37-34(50)32(48)30(46)26(15-43)59-37)25(54-3)13-29(57-19)58-21-4-9-40(18-44)23-5-8-39(2)22(20-12-28(45)55-16-20)7-11-42(39,53)24(23)6-10-41(40,52)14-21/h12,18-19,21-27,29-38,43,46-53H,4-11,13-17H2,1-3H3/t19-,21+,22-,23+,24-,25+,26-,27-,29+,30-,31-,32+,33+,34-,35-,36-,37-,38+,39-,40+,41+,42+/m1/s1
InChI Key GILGYKHFZXQALF-FBPIOBPTSA-N
Popularity 24 references in papers

Physical and Chemical Properties

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Molecular Formula C42H64O19
Molecular Weight 872.90 g/mol
Exact Mass 872.40417981 g/mol
Topological Polar Surface Area (TPSA) 290.00 Ų
XlogP -2.90

Synonyms

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33279-57-1
8141H9654J
DTXSID60954919
NSC-7530
(3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-3-((2R,4S,5R,6R)-4-methoxy-6-methyl-5-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)oxan-2-yl)oxyoxan-2-yl)oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthrene-10-carbaldehyde
(3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-3-[(2R,4S,5R,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
RefChem:792612
DTXCID201478286
251-439-1
(3S,5S,8R,9S,10S,13R,14S,17R)-3-((2R,4S,5R,6R)-5-((2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl)oxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthrene-10-carbaldehyde
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of k-Strophanthoside

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 98.91% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.12% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 96.77% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.97% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.72% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.33% 86.33%
CHEMBL226 P30542 Adenosine A1 receptor 94.66% 95.93%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.60% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.39% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.86% 85.14%
CHEMBL1871 P10275 Androgen Receptor 90.40% 96.43%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.59% 96.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.89% 95.89%
CHEMBL2581 P07339 Cathepsin D 85.46% 98.95%
CHEMBL4208 P20618 Proteasome component C5 84.47% 90.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.35% 97.14%
CHEMBL5255 O00206 Toll-like receptor 4 83.12% 92.50%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.73% 95.50%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.33% 96.77%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.84% 94.00%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 81.68% 91.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.28% 89.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.00% 94.33%
CHEMBL5957 P21589 5'-nucleotidase 80.67% 97.78%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 80.23% 94.80%

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.
Crossosoma bigelovii

Cross-Links

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PubChem 20055295
NPASS NPC194716
ChEMBL CHEMBL538442