[14-formyl-10,22-dihydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosan-9-yl] acetate

Details

• Internal ID: 8cb1b1a5-2788-42b1-acfd-b66ba105e158
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives
• IUPAC Name: [14-formyl-10,22-dihydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosan-9-yl] acetate
• SMILES (Canonical): CC1CC(C2(C(O1)OC3CC4CCC5C(C4(CC3O2)C=O)CCC6(C5(CCC6C7=CC(=O)OC7)O)C)O)OC(=O)C
• SMILES (Isomeric): CC1CC(C2(C(O1)OC3CC4CCC5C(C4(CC3O2)C=O)CCC6(C5(CCC6C7=CC(=O)OC7)O)C)O)OC(=O)C
• InChI: InChI=1S/C31H42O10/c1-16-10-25(39-17(2)33)31(36)27(38-16)40-23-12-19-4-5-22-21(29(19,15-32)13-24(23)41-31)6-8-28(3)20(7-9-30(22,28)35)18-11-26(34)37-14-18/h11,15-16,19-25,27,35-36H,4-10,12-14H2,1-3H3
• InChI Key: OXKMZIABKYHLAR-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₄₂O₁₀
• Molecular Weight: 574.70 g/mol
• Exact Mass: 574.27779753 g/mol
• Topological Polar Surface Area (TPSA): 138.00 Ų
• XlogP: 1.50

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:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL2146346	P46531	Neurogenic locus notch homolog protein 1	300 nM	IC50	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.43%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.91%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.98%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.02%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.75%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	94.06%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.32%	95.56%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	92.74%	82.69%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	91.88%	81.11%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	90.53%	93.04%
CHEMBL4208	P20618	Proteasome component C5	88.97%	90.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	88.74%	97.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.67%	95.89%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.59%	96.77%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.26%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.18%	89.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.41%	92.94%
CHEMBL3714130	P46095	G-protein coupled receptor 6	84.84%	97.36%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.06%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	82.95%	91.19%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	82.76%	94.42%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	81.50%	92.86%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.46%	93.00%
CHEMBL3492	P49721	Proteasome Macropain subunit	80.67%	90.24%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.46%	94.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.31%	97.25%

Plants that contains it

• Asclepias curassavica
• Asclepias vestita

Cross-Links

• PubChem: 94475
• LOTUS: LTS0259808
• wikiData: Q105202757