(3S,5S,8R,9S,10S,11R,13R,14S,17R)-5,11,14-trihydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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: b5c9b7f8-5307-4aa3-8b25-cc4a6f082176
• 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,11R,13R,14S,17R)-5,11,14-trihydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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(CC(O1)OC2CCC3(C4C(CCC3(C2)O)C5(CCC(C5(CC4O)C)C6=CC(=O)OC6)O)C=O)O)OC7C(C(C(C(O7)CO)O)O)O
• SMILES (Isomeric): C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@@H]4[C@@H](CC[C@@]3(C2)O)[C@]5(CC[C@@H]([C@]5(C[C@H]4O)C)C6=CC(=O)OC6)O)C=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
• InChI: InChI=1S/C35H52O15/c1-16-30(50-31-29(43)28(42)27(41)23(13-36)49-31)21(38)10-25(47-16)48-18-3-6-33(15-37)26-20(4-7-34(33,44)11-18)35(45)8-5-19(17-9-24(40)46-14-17)32(35,2)12-22(26)39/h9,15-16,18-23,25-31,36,38-39,41-45H,3-8,10-14H2,1-2H3/t16-,18+,19-,20-,21+,22-,23-,25+,26-,27-,28+,29-,30-,31+,32-,33+,34+,35+/m1/s1
• InChI Key: BYLFSEWWTJSLGJ-VERUVBRUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₅₂O₁₅
• Molecular Weight: 712.80 g/mol
• Exact Mass: 712.33062095 g/mol
• Topological Polar Surface Area (TPSA): 242.00 Ų
• XlogP: -2.50

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.77%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.81%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.61%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	97.14%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.00%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.66%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.09%	94.45%
CHEMBL226	P30542	Adenosine A1 receptor	93.40%	95.93%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	92.95%	96.77%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.44%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.41%	97.25%
CHEMBL2581	P07339	Cathepsin D	88.12%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.24%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.92%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.46%	95.89%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	84.92%	96.21%
CHEMBL4208	P20618	Proteasome component C5	83.99%	90.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.86%	92.94%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.85%	91.24%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	81.02%	92.32%

Plants that contains it

• Erysimum contractum
• Erythrina crista-galli
• Ficus septica

Cross-Links

• PubChem: 15115742
• LOTUS: LTS0223325
• wikiData: Q105174341