[14-hydroxy-3-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]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: a8a24e14-7124-43c0-ace2-e884e9233894
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives
• IUPAC Name: [14-hydroxy-3-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]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(CC(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CC(C5C6=CC(=O)OC6)OC(=O)C)O)C)C)OC)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O
• SMILES (Isomeric): CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CC(C5C6=CC(=O)OC6)OC(=O)C)O)C)C)OC)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O
• InChI: InChI=1S/C44H68O19/c1-19-39(63-41-38(53)36(51)34(49)29(62-41)18-57-40-37(52)35(50)33(48)28(16-45)61-40)26(55-5)14-31(58-19)60-23-8-10-42(3)22(13-23)6-7-25-24(42)9-11-43(4)32(21-12-30(47)56-17-21)27(59-20(2)46)15-44(25,43)54/h12,19,22-29,31-41,45,48-54H,6-11,13-18H2,1-5H3
• InChI Key: PKZLCDIEFSFXDK-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₄H₆₈O₁₉
• Molecular Weight: 901.00 g/mol
• Exact Mass: 900.43547994 g/mol
• Topological Polar Surface Area (TPSA): 279.00 Ų
• XlogP: -1.40

Synonyms

• MLS000863623
• MEGxp0_001418
• CHEMBL1335682
• ACon0_001060
• ACon1_002107
• AKOS040739659
• NCGC00179823-01
• SMR000440718
• BRD-A58838005-001-01-4
• NCGC00179823-03![14-hydroxy-3-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]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

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	98.79%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.71%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.79%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	96.55%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.91%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.83%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.12%	95.89%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.95%	85.14%
CHEMBL5255	O00206	Toll-like receptor 4	89.74%	92.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	89.11%	94.33%
CHEMBL1871	P10275	Androgen Receptor	86.94%	96.43%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.46%	95.89%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.96%	96.77%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.91%	94.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.62%	97.25%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.41%	92.94%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	84.20%	81.11%
CHEMBL2581	P07339	Cathepsin D	84.07%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.32%	89.00%
CHEMBL5028	O14672	ADAM10	83.00%	97.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.68%	96.00%
CHEMBL4208	P20618	Proteasome component C5	81.57%	90.00%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	80.85%	97.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.61%	99.23%

Plants that contains it

• Beaumontia brevituba
• Nerium oleander

Cross-Links

• PubChem: 14585037
• LOTUS: LTS0090228
• wikiData: Q105210773