beta-Acetyldigoxin

Details

• Internal ID: f95b7fb7-1aa7-466c-908b-b18cc7863e10
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives
• IUPAC Name: [(2R,3S,4S,6S)-6-[(2R,3S,4S,6S)-6-[(2R,3S,4S,6R)-6-[[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-12,14-dihydroxy-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-4-hydroxy-2-methyloxan-3-yl] acetate
• SMILES (Canonical): CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CC(C5(C4(CCC5C6=CC(=O)OC6)O)C)O)C)O)OC7CC(C(C(O7)C)OC8CC(C(C(O8)C)OC(=O)C)O)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]3C[C@H]([C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)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)OC(=O)C)O)O
• InChI: InChI=1S/C43H66O15/c1-20-38(55-23(4)44)30(45)17-36(53-20)57-40-22(3)54-37(18-32(40)47)58-39-21(2)52-35(16-31(39)46)56-26-9-11-41(5)25(14-26)7-8-28-29(41)15-33(48)42(6)27(10-12-43(28,42)50)24-13-34(49)51-19-24/h13,20-22,25-33,35-40,45-48,50H,7-12,14-19H2,1-6H3/t20-,21-,22-,25-,26+,27-,28-,29+,30+,31+,32+,33-,35+,36+,37+,38-,39-,40-,41+,42+,43+/m1/s1
• InChI Key: NREAGDHHMSOWKZ-DXJNJSHLSA-N
• Popularity: 92 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₃H₆₆O₁₅
• Molecular Weight: 823.00 g/mol
• Exact Mass: 822.44017139 g/mol
• Topological Polar Surface Area (TPSA): 209.00 Ų
• XlogP: 1.80

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

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

Targets

Proven Targets:

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	98.16%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.55%	94.45%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	97.23%	82.69%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.89%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.84%	85.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	95.22%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.56%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.35%	86.33%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	89.19%	96.77%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.10%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.74%	89.00%
CHEMBL340	P08684	Cytochrome P450 3A4	87.36%	91.19%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.89%	99.23%
CHEMBL2581	P07339	Cathepsin D	84.11%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.70%	95.89%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	82.61%	81.11%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.80%	94.33%
CHEMBL5028	O14672	ADAM10	81.51%	97.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.28%	95.89%

Plants that contains it

• Digitalis grandiflora
• Digitalis lanata

Cross-Links

• PubChem: 10350481
• LOTUS: LTS0211971
• wikiData: Q18030160