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Verodoxin

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 08aea3ba-eb24-4429-9730-89192d0c4022
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives
IUPAC Name [(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-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-16-yl] formate
SMILES (Canonical) CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CC(C5C6=CC(=O)OC6)OC=O)O)C)C)O)OC)O
SMILES (Isomeric) C[C@@H]1[C@@H]([C@@H]([C@H]([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)OC)O
InChI InChI=1S/C31H46O10/c1-16-25(34)27(37-4)26(35)28(40-16)41-19-7-9-29(2)18(12-19)5-6-21-20(29)8-10-30(3)24(17-11-23(33)38-14-17)22(39-15-32)13-31(21,30)36/h11,15-16,18-22,24-28,34-36H,5-10,12-14H2,1-4H3/t16-,18-,19+,20+,21-,22+,24+,25+,26-,27+,28+,29+,30-,31+/m1/s1
InChI Key XKWTVJAWBRFKLO-KZVRXWHRSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H46O10
Molecular Weight 578.70 g/mol
Exact Mass 578.30909766 g/mol
Topological Polar Surface Area (TPSA) 141.00 Ų
XlogP 1.90

Synonyms

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Strospeside, 16-formate
MRI4T5X655
6875-10-1
Gitaloxigenin + digitalose
UNII-MRI4T5X655
EINECS 229-976-8
Gitaloxigenin + digitalose [German]
BRN 0072010
4-18-00-02478 (Beilstein Handbook Reference)
Q27284188
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Verodoxin

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 97.84% 91.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 96.45% 100.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.34% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.19% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.11% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.76% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.32% 95.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.24% 92.94%
CHEMBL1871 P10275 Androgen Receptor 89.01% 96.43%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.99% 95.56%
CHEMBL3492 P49721 Proteasome Macropain subunit 88.83% 90.24%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.97% 89.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.63% 96.77%
CHEMBL4208 P20618 Proteasome component C5 85.37% 90.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.73% 85.14%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.27% 90.71%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.13% 97.25%
CHEMBL4530 P00488 Coagulation factor XIII 81.72% 96.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.61% 99.23%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.60% 94.00%
CHEMBL5255 O00206 Toll-like receptor 4 80.58% 92.50%

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.
Digitalis lanata

Cross-Links

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PubChem 76960910
LOTUS LTS0222422
wikiData Q27284188