(3S,5S,8R,9S,10S,12R,13S,14S,17R)-3-[(2S,3R,4R,6R)-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5,12,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde

Details

• Internal ID: 665eedf3-19ec-4404-8070-29869b525915
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives
• IUPAC Name: (3S,5S,8R,9S,10S,12R,13S,14S,17R)-3-[(2S,3R,4R,6R)-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5,12,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
• SMILES (Canonical): CC1CC(C(C(O1)OC2CCC3(C4CC(C5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)O)C=O)O)O
• SMILES (Isomeric): C[C@@H]1C[C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4C[C@H]([C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)O)C=O)O)O
• InChI: InChI=1S/C29H42O10/c1-15-9-21(31)24(34)25(38-15)39-17-3-6-27(14-30)20-11-22(32)26(2)18(16-10-23(33)37-13-16)5-8-29(26,36)19(20)4-7-28(27,35)12-17/h10,14-15,17-22,24-25,31-32,34-36H,3-9,11-13H2,1-2H3/t15-,17+,18-,19-,20+,21-,22-,24-,25+,26+,27+,28+,29+/m1/s1
• InChI Key: XAWYAZSPAYVPBC-UJBLMFSHSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₂O₁₀
• Molecular Weight: 550.60 g/mol
• Exact Mass: 550.27779753 g/mol
• Topological Polar Surface Area (TPSA): 163.00 Ų
• XlogP: -0.90

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	98.36%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.71%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.55%	85.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	94.75%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.84%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.37%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.78%	95.56%
CHEMBL226	P30542	Adenosine A1 receptor	90.17%	95.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.70%	94.45%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.98%	82.69%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.08%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.03%	86.33%
CHEMBL4208	P20618	Proteasome component C5	87.02%	90.00%
CHEMBL2581	P07339	Cathepsin D	86.31%	98.95%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	86.15%	94.80%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.47%	99.23%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.75%	97.14%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.13%	96.77%
CHEMBL1871	P10275	Androgen Receptor	81.74%	96.43%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.70%	95.89%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.62%	96.00%
CHEMBL5255	O00206	Toll-like receptor 4	80.52%	92.50%

Plants that contains it

• Antiaris toxicaria

Cross-Links

• PubChem: 73356795
• LOTUS: LTS0256385
• wikiData: Q105324183