(3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-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: 85944631-dc02-45f5-a1c7-e33f95785386
• 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,13R,14S,17R)-5,14-dihydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-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): CC1C(C(C(C(O1)OC2C(OC(CC2O)OC3CCC4(C5CCC6(C(CCC6(C5CCC4(C3)O)O)C7=CC(=O)OC7)C)C=O)C)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@H]3CC[C@@]4([C@H]5CC[C@@]6([C@H](CC[C@@]6([C@@H]5CC[C@@]4(C3)O)O)C7=CC(=O)OC7)C)C=O)C)O)O)O
• InChI: InChI=1S/C35H52O13/c1-17-27(39)28(40)29(41)31(46-17)48-30-18(2)45-26(13-24(30)37)47-20-4-9-33(16-36)22-5-8-32(3)21(19-12-25(38)44-15-19)7-11-35(32,43)23(22)6-10-34(33,42)14-20/h12,16-18,20-24,26-31,37,39-43H,4-11,13-15H2,1-3H3/t17-,18+,20-,21+,22-,23+,24-,26-,27-,28+,29+,30+,31-,32+,33-,34-,35-/m0/s1
• InChI Key: WWAAVIOTGGRJFG-PXQKFTJFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₅₂O₁₃
• Molecular Weight: 680.80 g/mol
• Exact Mass: 680.34079171 g/mol
• Topological Polar Surface Area (TPSA): 202.00 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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.56%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.53%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	96.21%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.05%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.32%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.25%	97.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	91.89%	97.36%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.77%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.80%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.82%	89.00%
CHEMBL4208	P20618	Proteasome component C5	88.17%	90.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.95%	97.25%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.16%	82.69%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.69%	95.89%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.23%	96.77%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.62%	92.94%
CHEMBL226	P30542	Adenosine A1 receptor	83.59%	95.93%
CHEMBL2581	P07339	Cathepsin D	82.15%	98.95%
CHEMBL1871	P10275	Androgen Receptor	81.24%	96.43%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.14%	94.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.94%	97.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.46%	99.23%

Plants that contains it

• Erysimum cheiranthoides

Cross-Links

• PubChem: 101690661
• LOTUS: LTS0239624
• wikiData: Q105313893