(3R,5S,8R,9S,10S,12R,13S,14S,17R)-5,12,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-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]phenanthrene-10-carbaldehyde

Details

• Internal ID: 1da8e5cf-5287-440c-918d-25d984ae6766
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives
• IUPAC Name: (3R,5S,8R,9S,10S,12R,13S,14S,17R)-5,12,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-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]phenanthrene-10-carbaldehyde
• SMILES (Canonical): CC1C(C(C(C(O1)OC2CCC3(C4CC(C5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)O)C=O)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]4C[C@H]([C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)O)C=O)O)O)O
• InChI: InChI=1S/C29H42O11/c1-14-22(33)23(34)24(35)25(39-14)40-16-3-6-27(13-30)19-10-20(31)26(2)17(15-9-21(32)38-12-15)5-8-29(26,37)18(19)4-7-28(27,36)11-16/h9,13-14,16-20,22-25,31,33-37H,3-8,10-12H2,1-2H3/t14-,16+,17+,18+,19-,20+,22-,23+,24+,25-,26-,27-,28-,29-/m0/s1
• InChI Key: MFIXZHBJWSBQJA-BWPWLFHOSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₂O₁₁
• Molecular Weight: 566.60 g/mol
• Exact Mass: 566.27271215 g/mol
• Topological Polar Surface Area (TPSA): 183.00 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	98.61%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.59%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	94.72%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.60%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.93%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.87%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.41%	97.25%
CHEMBL3714130	P46095	G-protein coupled receptor 6	92.30%	97.36%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.30%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.29%	85.14%
CHEMBL226	P30542	Adenosine A1 receptor	88.05%	95.93%
CHEMBL4208	P20618	Proteasome component C5	86.74%	90.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.58%	94.45%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.29%	82.69%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.43%	99.23%
CHEMBL2581	P07339	Cathepsin D	82.53%	98.95%
CHEMBL3492	P49721	Proteasome Macropain subunit	81.57%	90.24%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.47%	96.00%
CHEMBL1937	Q92769	Histone deacetylase 2	80.99%	94.75%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.57%	96.77%
CHEMBL1871	P10275	Androgen Receptor	80.28%	96.43%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	80.19%	86.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	80.08%	93.40%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	80.01%	94.80%
CHEMBL4829	O00763	Acetyl-CoA carboxylase 2	80.00%	98.00%

Plants that contains it

• Antiaris toxicaria

Cross-Links

• PubChem: 73352258
• LOTUS: LTS0152907
• wikiData: Q105162744