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

Details

• Internal ID: 9c5de345-4d37-4940-be52-c7615bed7e56
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives
• IUPAC Name: 3-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-10-(hydroxymethyl)-13-methyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
• SMILES (Canonical): CC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)CO)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([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)CO)O)O)O
• InChI: InChI=1S/C29H44O10/c1-15-22(32)23(33)24(34)25(38-15)39-17-3-8-27(14-30)19-4-7-26(2)18(16-11-21(31)37-13-16)6-10-29(26,36)20(19)5-9-28(27,35)12-17/h11,15,17-20,22-25,30,32-36H,3-10,12-14H2,1-2H3/t15-,17-,18+,19-,20+,22-,23+,24+,25-,26+,27-,28-,29-/m0/s1
• InChI Key: UQEKVLJMBGSQGS-JQKSAQOKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₄O₁₀
• Molecular Weight: 552.70 g/mol
• Exact Mass: 552.29344760 g/mol
• Topological Polar Surface Area (TPSA): 166.00 Ų
• XlogP: -0.60

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	98.54%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.41%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.08%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	94.80%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.78%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.29%	86.33%
CHEMBL3714130	P46095	G-protein coupled receptor 6	91.58%	97.36%
CHEMBL2581	P07339	Cathepsin D	90.97%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.32%	94.45%
CHEMBL226	P30542	Adenosine A1 receptor	89.15%	95.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.89%	95.89%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.85%	85.14%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.94%	96.77%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.39%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.27%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.66%	94.00%
CHEMBL4208	P20618	Proteasome component C5	82.43%	90.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.10%	93.04%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	81.59%	81.11%

Plants that contains it

• Antiaris toxicaria
• Convallaria majalis

Cross-Links

• PubChem: 101289682
• LOTUS: LTS0197198
• wikiData: Q105277198