[14-hydroxy-3-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-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] acetate

Details

• Internal ID: f3082729-f3c2-4ae0-9993-9de665a55b8d
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives
• IUPAC Name: [14-hydroxy-3-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-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] acetate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CC(C5C6=CC(=O)OC6)OC(=O)C)O)C)C)O)OC)OC7C(C(C(C(O7)COCC8C(C(C(C(O8)O)O)O)O)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CC(C5C6=CC(=O)OC6)OC(=O)C)O)C)C)O)OC)OC7C(C(C(C(O7)COCC8C(C(C(C(O8)O)O)O)O)O)O)O
• InChI: InChI=1S/C44H68O20/c1-18-37(64-40-35(52)33(50)31(48)27(63-40)17-57-16-26-30(47)32(49)34(51)39(54)62-26)38(56-5)36(53)41(59-18)61-22-8-10-42(3)21(13-22)6-7-24-23(42)9-11-43(4)29(20-12-28(46)58-15-20)25(60-19(2)45)14-44(24,43)55/h12,18,21-27,29-41,47-55H,6-11,13-17H2,1-5H3
• InChI Key: OGMCNHRGUJNQOE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₄H₆₈O₂₀
• Molecular Weight: 917.00 g/mol
• Exact Mass: 916.43039455 g/mol
• Topological Polar Surface Area (TPSA): 299.00 Ų
• XlogP: -2.90

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	99.11%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.87%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.57%	85.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	96.18%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.23%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.92%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.87%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.02%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	90.17%	92.94%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.66%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.21%	97.25%
CHEMBL5255	O00206	Toll-like receptor 4	87.11%	92.50%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.67%	96.77%
CHEMBL226	P30542	Adenosine A1 receptor	86.43%	95.93%
CHEMBL3714130	P46095	G-protein coupled receptor 6	85.54%	97.36%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	85.29%	93.04%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.15%	89.00%
CHEMBL1871	P10275	Androgen Receptor	85.11%	96.43%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.23%	94.33%
CHEMBL2581	P07339	Cathepsin D	84.19%	98.95%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	84.03%	97.33%
CHEMBL5028	O14672	ADAM10	84.02%	97.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.00%	94.00%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	83.97%	81.11%
CHEMBL4208	P20618	Proteasome component C5	81.09%	90.00%
CHEMBL1937	Q92769	Histone deacetylase 2	80.85%	94.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.80%	99.23%

Plants that contains it

• Adenium obesum

Cross-Links

• PubChem: 162899344
• LOTUS: LTS0074912
• wikiData: Q105191706