[14-hydroxy-3-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)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: 4c33dc97-eec2-49a4-8230-dbc9fb675ed7
• 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-(hydroxymethyl)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)CO)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)CO)O)O)O
• InChI: InChI=1S/C38H58O14/c1-18-34(52-35-33(44)32(43)31(42)27(16-39)51-35)25(46-5)14-29(48-18)50-22-8-10-36(3)21(13-22)6-7-24-23(36)9-11-37(4)30(20-12-28(41)47-17-20)26(49-19(2)40)15-38(24,37)45/h12,18,21-27,29-35,39,42-45H,6-11,13-17H2,1-5H3
• InChI Key: ITYAEKHTQKSNBZ-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₅₈O₁₄
• Molecular Weight: 738.90 g/mol
• Exact Mass: 738.38265652 g/mol
• Topological Polar Surface Area (TPSA): 200.00 Ų
• XlogP: 0.80

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.64%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.49%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.60%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	96.55%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.01%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.96%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.93%	85.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.44%	95.89%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	88.95%	94.33%
CHEMBL5255	O00206	Toll-like receptor 4	87.69%	92.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.46%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.21%	92.94%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.44%	96.77%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.11%	94.00%
CHEMBL2581	P07339	Cathepsin D	84.31%	98.95%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.57%	96.21%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.38%	89.00%
CHEMBL4208	P20618	Proteasome component C5	82.34%	90.00%
CHEMBL5028	O14672	ADAM10	81.89%	97.50%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	81.86%	97.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.35%	96.00%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	80.76%	81.11%

Plants that contains it

• Adenium obesum
• Cryptostegia grandiflora
• Nerium oleander

Cross-Links

• PubChem: 12304189
• LOTUS: LTS0121068
• wikiData: Q105120368