(3S,5S,10S,13R,14S,17R)-3-[(2R,5S)-6-[[(3R,6S)-4,6-dihydroxy-2-methyloxan-3-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,14-dihydroxy-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: 23e2ce4e-49b7-4700-ac1e-b7ce6c0034a3
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives
• IUPAC Name: (3S,5S,10S,13R,14S,17R)-3-[(2R,5S)-6-[[(3R,6S)-4,6-dihydroxy-2-methyloxan-3-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,14-dihydroxy-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(CC(O1)O)O)OCC2C(C(C(C(O2)OC3CCC4(C5CCC6(C(CCC6(C5CCC4(C3)O)O)C7=CC(=O)OC7)C)C=O)O)O)O
• SMILES (Isomeric): CC1[C@@H](C(C[C@H](O1)O)O)OCC2[C@H](C(C([C@@H](O2)O[C@H]3CC[C@@]4(C5CC[C@@]6([C@H](CC[C@@]6(C5CC[C@@]4(C3)O)O)C7=CC(=O)OC7)C)C=O)O)O)O
• InChI: InChI=1S/C35H52O14/c1-17-30(23(37)12-26(39)47-17)46-15-24-27(40)28(41)29(42)31(49-24)48-19-3-8-33(16-36)21-4-7-32(2)20(18-11-25(38)45-14-18)6-10-35(32,44)22(21)5-9-34(33,43)13-19/h11,16-17,19-24,26-31,37,39-44H,3-10,12-15H2,1-2H3/t17?,19-,20+,21?,22?,23?,24?,26-,27+,28?,29?,30-,31+,32+,33-,34-,35-/m0/s1
• InChI Key: YKGXWWGUIXUCTH-OKDYQEHCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₅₂O₁₄
• Molecular Weight: 696.80 g/mol
• Exact Mass: 696.33570633 g/mol
• Topological Polar Surface Area (TPSA): 222.00 Ų
• XlogP: -1.80

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	98.90%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.69%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.67%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	96.17%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	96.02%	95.93%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.73%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.17%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.93%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.41%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.85%	95.56%
CHEMBL4208	P20618	Proteasome component C5	88.37%	90.00%
CHEMBL5957	P21589	5'-nucleotidase	87.74%	97.78%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.93%	95.89%
CHEMBL1871	P10275	Androgen Receptor	86.23%	96.43%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.44%	82.69%
CHEMBL5255	O00206	Toll-like receptor 4	83.96%	92.50%
CHEMBL2581	P07339	Cathepsin D	83.90%	98.95%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	83.01%	91.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.80%	89.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	81.33%	97.36%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.08%	93.04%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.46%	96.00%

Plants that contains it

• Adonis mongolica
• Corchorus olitorius
• Draba nemorosa
• Erysimum cheiranthoides
• Erysimum cheiri
• Erysimum contractum
• Erysimum crepidifolium
• Erysimum cuspidatum
• Erysimum diffusum
• Erysimum leptophyllum
• Erysimum marshallii
• Erysimum pulchellum

Cross-Links

• PubChem: 23485
• LOTUS: LTS0198859
• wikiData: Q105349678