(3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-6-methyl-5-[(2R,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: 89b0c160-ed04-46b7-80b6-bc6237b064a0
• 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-[(2R,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(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)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]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
• InChI: InChI=1S/C35H52O14/c1-17-30(49-31-29(42)28(41)27(40)24(14-36)48-31)23(38)12-26(46-17)47-19-3-8-33(16-37)21-4-7-32(2)20(18-11-25(39)45-15-18)6-10-35(32,44)22(21)5-9-34(33,43)13-19/h11,16-17,19-24,26-31,36,38,40-44H,3-10,12-15H2,1-2H3/t17-,19+,20-,21+,22-,23+,24-,26+,27-,28+,29-,30-,31-,32-,33+,34+,35+/m1/s1
• InChI Key: KQBVSIZPUWODNU-RTIALBSESA-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: -1.30

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	98.80%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.63%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	96.46%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.47%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.25%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.12%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.51%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.34%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.17%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	92.13%	95.93%
CHEMBL4208	P20618	Proteasome component C5	86.09%	90.00%
CHEMBL2581	P07339	Cathepsin D	85.86%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.64%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.94%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.93%	95.89%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	81.51%	96.21%

Plants that contains it

• Corchorus olitorius
• Ornithogalum nutans

Cross-Links

• PubChem: 162933442
• LOTUS: LTS0180087
• wikiData: Q105144468