14-[5-[3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-18-hydroxy-7,11-dimethyl-6-(5-oxo-2H-furan-3-yl)-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-8-one

Details

• Internal ID: ab11aec9-500e-4202-a81d-211da0bbc3f1
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives
• IUPAC Name: 14-[5-[3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-18-hydroxy-7,11-dimethyl-6-(5-oxo-2H-furan-3-yl)-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-8-one
• SMILES (Canonical): CC1C(C(C(C(O1)OC2COC(C(C2O)O)OC3C(OC(CC3O)OC4CCC5(C(C4)CC(C67C5CC(=O)C8(C6(O7)CCC8C9=CC(=O)OC9)C)O)C)C)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2COC(C(C2O)O)OC3C(OC(CC3O)OC4CCC5(C(C4)CC(C67C5CC(=O)C8(C6(O7)CCC8C9=CC(=O)OC9)C)O)C)C)O)O)O
• InChI: InChI=1S/C40H58O17/c1-16-29(45)31(47)33(49)36(53-16)55-23-15-51-35(32(48)30(23)46)56-34-17(2)52-28(12-22(34)41)54-20-5-7-37(3)19(10-20)11-26(43)40-24(37)13-25(42)38(4)21(6-8-39(38,40)57-40)18-9-27(44)50-14-18/h9,16-17,19-24,26,28-36,41,43,45-49H,5-8,10-15H2,1-4H3
• InChI Key: QSTIDALPIIFMNI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₅₈O₁₇
• Molecular Weight: 810.90 g/mol
• Exact Mass: 810.36740038 g/mol
• Topological Polar Surface Area (TPSA): 253.00 Ų
• XlogP: -2.30

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	99.15%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.04%	86.33%
CHEMBL1937	Q92769	Histone deacetylase 2	93.84%	94.75%
CHEMBL2581	P07339	Cathepsin D	92.99%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.68%	100.00%
CHEMBL3038469	P24941	CDK2/Cyclin A	92.52%	91.38%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.33%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.45%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.08%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.77%	95.56%
CHEMBL3714130	P46095	G-protein coupled receptor 6	89.72%	97.36%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	89.43%	97.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.22%	94.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.42%	96.77%
CHEMBL1951	P21397	Monoamine oxidase A	86.86%	91.49%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.12%	94.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.87%	90.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.08%	95.89%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.05%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.99%	92.94%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.65%	82.69%
CHEMBL5028	O14672	ADAM10	81.61%	97.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.19%	92.62%

Plants that contains it

• Ornithogalum nutans

Cross-Links

• PubChem: 162889094
• LOTUS: LTS0215488
• wikiData: Q105227341