[(1S,3S,5S,7S,9S,10S,12R,14S,15S,18S,19S,20S,22S,23S)-14-formyl-9,10,22-trihydroxy-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-20-yl] acetate

Details

• Internal ID: e0815be0-ebfc-46ca-927a-fb9d44b1678a
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives
• IUPAC Name: [(1S,3S,5S,7S,9S,10S,12R,14S,15S,18S,19S,20S,22S,23S)-14-formyl-9,10,22-trihydroxy-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-20-yl] acetate
• SMILES (Canonical): CC1CC(C2(C(O1)OC3CC4CCC5C(C4(CC3O2)C=O)CCC6(C5(CC(C6C7=CC(=O)OC7)OC(=O)C)O)C)O)O
• SMILES (Isomeric): C[C@H]1C[C@@H]([C@]2([C@@H](O1)O[C@H]3C[C@@H]4CC[C@H]5[C@@H]([C@@]4(C[C@H]3O2)C=O)CC[C@@]6([C@@]5(C[C@@H]([C@H]6C7=CC(=O)OC7)OC(=O)C)O)C)O)O
• InChI: InChI=1S/C31H42O11/c1-15-8-24(34)31(37)27(39-15)41-21-10-18-4-5-20-19(29(18,14-32)11-22(21)42-31)6-7-28(3)26(17-9-25(35)38-13-17)23(40-16(2)33)12-30(20,28)36/h9,14-15,18-24,26-27,34,36-37H,4-8,10-13H2,1-3H3/t15-,18-,19-,20-,21-,22+,23-,24-,26+,27-,28-,29-,30-,31-/m0/s1
• InChI Key: BMPDNBQADRWROC-GUPBXJTHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₄₂O₁₁
• Molecular Weight: 590.70 g/mol
• Exact Mass: 590.27271215 g/mol
• Topological Polar Surface Area (TPSA): 158.00 Ų
• XlogP: 0.50

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:

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	98.31%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	95.28%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.16%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.86%	94.45%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	94.57%	93.40%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.38%	85.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	93.15%	95.89%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.50%	91.11%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	91.36%	81.11%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	89.29%	96.77%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.94%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.20%	99.23%
CHEMBL4208	P20618	Proteasome component C5	86.80%	90.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.67%	89.00%
CHEMBL340	P08684	Cytochrome P450 3A4	85.16%	91.19%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.23%	93.04%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	82.90%	92.86%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.54%	97.09%
CHEMBL5028	O14672	ADAM10	82.50%	97.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.96%	93.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	81.58%	97.36%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.38%	82.69%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.46%	97.14%
CHEMBL3922	P50579	Methionine aminopeptidase 2	80.39%	97.28%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	80.22%	94.62%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	80.12%	94.42%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.02%	91.07%

Plants that contains it

• Asclepias curassavica

Cross-Links

• PubChem: 157396181
• LOTUS: LTS0127068
• wikiData: Q104938481