PlantaeDB Logo
Login Sign-up

Lanatoside 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

Top
Internal ID 2b745052-282e-42b8-84c4-2366ab3227a9
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives
IUPAC Name [(2R,3R,4S,6S)-6-[(2R,3S,4S,6S)-6-[(2R,3S,4S,6R)-6-[[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-16-formyloxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-2-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate
SMILES (Canonical) CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CC(C5C6=CC(=O)OC6)OC=O)O)C)C)O)OC7CC(C(C(O7)C)OC8CC(C(C(O8)C)OC9C(C(C(C(O9)CO)O)O)O)OC(=O)C)O
SMILES (Isomeric) C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(C[C@@H]([C@@H]5C6=CC(=O)OC6)OC=O)O)C)C)O)O[C@H]7C[C@@H]([C@@H]([C@H](O7)C)O[C@H]8C[C@@H]([C@@H]([C@H](O8)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)OC(=O)C)O
InChI InChI=1S/C50H76O21/c1-22-44(69-38-16-32(55)45(23(2)64-38)70-39-17-33(66-25(4)53)46(24(3)65-39)71-47-43(59)42(58)41(57)35(19-51)68-47)31(54)15-37(63-22)67-28-9-11-48(5)27(14-28)7-8-30-29(48)10-12-49(6)40(26-13-36(56)61-20-26)34(62-21-52)18-50(30,49)60/h13,21-24,27-35,37-47,51,54-55,57-60H,7-12,14-20H2,1-6H3/t22-,23-,24-,27-,28+,29+,30-,31+,32+,33+,34+,35-,37+,38+,39+,40+,41-,42+,43-,44-,45-,46-,47+,48+,49-,50+/m1/s1
InChI Key YMKWEJBJAVBYHU-SBTGRVASSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C50H76O21
Molecular Weight 1013.10 g/mol
Exact Mass 1012.48790943 g/mol
Topological Polar Surface Area (TPSA) 294.00 Ų
XlogP 0.60

Synonyms

Top
20460-30-4
IA1T4AD43K
Lanatosid E
Lanatosid E [German]
UNII-IA1T4AD43K
BRN 0078457
Gitaloxigenin + zuckerkette wie bei lanatosid A
4-18-00-02468 (Beilstein Handbook Reference)
Q27280622
CARD-20(22)-ENOLIDE, 16-(FORMYLOXY)-3-((O-.BETA.-D-GLUCOPYRANOSYL-(1->4)-O-3-O-ACETYL-2,6-DIDEOXY-.BETA.-D-RIBO-HEXOPYRANOSYL-(1->4)-O-2,6-DIDEOXY-.BETA.-D-RIBO-HEXOPYRANOSYL-(1->4)-2,6-DIDEOXY-.BETA.-D-RIBO-HEXOPYRANOSYL)OXY)-14-HYDROXY-, (3.BETA.,5.BETA.,16.BETA.)-

2D Structure

Top
2D Structure of Lanatoside E

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

Top

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 98.80% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.14% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 97.75% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.81% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.26% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.22% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.03% 85.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.14% 95.89%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 90.00% 94.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.07% 89.00%
CHEMBL2581 P07339 Cathepsin D 86.94% 98.95%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 85.74% 94.23%
CHEMBL5255 O00206 Toll-like receptor 4 85.11% 92.50%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 84.63% 94.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.56% 95.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.22% 95.89%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 83.49% 96.21%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.44% 97.25%
CHEMBL4208 P20618 Proteasome component C5 83.43% 90.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.91% 96.00%
CHEMBL5028 O14672 ADAM10 82.77% 97.50%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.30% 91.24%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.40% 92.62%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.09% 94.00%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 80.24% 92.32%

Plants that contains it

Top
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.
Digitalis lanata

Cross-Links

Top
PubChem 15560068
LOTUS LTS0169826
wikiData Q27280622