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Metildigoxin

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 75ecd043-c2fc-4bf5-a4c8-0a7d8a2a23f3
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives
IUPAC Name 3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-12,14-dihydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5S,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
SMILES (Canonical) CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3O)OC4CCC5(C(C4)CCC6C5CC(C7(C6(CCC7C8=CC(=O)OC8)O)C)O)C)C)C)O)OC
SMILES (Isomeric) C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5C[C@H]([C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)O)C)C)C)O)OC
InChI InChI=1S/C42H66O14/c1-20-37(49-6)29(43)16-35(51-20)55-39-22(3)53-36(18-31(39)45)56-38-21(2)52-34(17-30(38)44)54-25-9-11-40(4)24(14-25)7-8-27-28(40)15-32(46)41(5)26(10-12-42(27,41)48)23-13-33(47)50-19-23/h13,20-22,24-32,34-39,43-46,48H,7-12,14-19H2,1-6H3/t20-,21-,22-,24-,25+,26-,27-,28+,29+,30+,31+,32-,34+,35+,36+,37-,38-,39-,40+,41+,42+/m1/s1
InChI Key IYJMSDVSVHDVGT-PEQKVOOWSA-N
Popularity 303 references in papers

Physical and Chemical Properties

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Molecular Formula C42H66O14
Molecular Weight 795.00 g/mol
Exact Mass 794.44525677 g/mol
Topological Polar Surface Area (TPSA) 192.00 Ų
XlogP 1.80
Atomic LogP (AlogP) 2.87
H-Bond Acceptor 14
H-Bond Donor 5
Rotatable Bonds 8

Synonyms

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Methyldigoxin
MEDIGOXIN
Lanitop
30685-43-9
Lanirapid
4'''-O-Methyldigoxin
beta-Methyldigoxin
Digoxin, 4'''-O-methyl-
Methyldigoxin, beta
.beta.-methyldigoxin
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Metildigoxin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9583 95.83%
Caco-2 - 0.9142 91.42%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability + 0.7000 70.00%
Subcellular localzation Mitochondria 0.7896 78.96%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9386 93.86%
OATP1B3 inhibitior + 0.9683 96.83%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9560 95.60%
P-glycoprotein inhibitior + 0.7437 74.37%
P-glycoprotein substrate + 0.9345 93.45%
CYP3A4 substrate + 0.6351 63.51%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9037 90.37%
CYP3A4 inhibition - 0.8949 89.49%
CYP2C9 inhibition - 0.9092 90.92%
CYP2C19 inhibition - 0.9351 93.51%
CYP2D6 inhibition - 0.9376 93.76%
CYP1A2 inhibition - 0.9214 92.14%
CYP2C8 inhibition - 0.9699 96.99%
CYP inhibitory promiscuity - 0.8900 89.00%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5406 54.06%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9391 93.91%
Skin irritation - 0.5363 53.63%
Skin corrosion - 0.9392 93.92%
Ames mutagenesis - 0.5008 50.08%
Human Ether-a-go-go-Related Gene inhibition + 0.8818 88.18%
Micronuclear - 0.8100 81.00%
Hepatotoxicity - 0.7250 72.50%
skin sensitisation - 0.9064 90.64%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.8278 82.78%
Acute Oral Toxicity (c) I 0.7811 78.11%
Estrogen receptor binding + 0.8872 88.72%
Androgen receptor binding + 0.8635 86.35%
Thyroid receptor binding - 0.7549 75.49%
Glucocorticoid receptor binding + 0.6864 68.64%
Aromatase binding + 0.8686 86.86%
PPAR gamma + 0.7711 77.11%
Honey bee toxicity - 0.7034 70.34%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity + 0.9474 94.74%

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 97.83% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.51% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.72% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 95.37% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.83% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.02% 97.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 93.49% 82.69%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.61% 86.33%
CHEMBL1871 P10275 Androgen Receptor 90.85% 96.43%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.41% 95.56%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.28% 92.94%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.91% 95.89%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.16% 96.77%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.47% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.64% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.52% 94.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.27% 97.14%
CHEMBL3714130 P46095 G-protein coupled receptor 6 80.58% 97.36%

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 443946
LOTUS LTS0007578
wikiData Q550017