3-[5,14-dihydroxy-10-(hydroxymethyl)-3-[4-hydroxy-6-methyl-5-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-13-methyl-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: 530a7808-6c80-4eba-bef6-b6e92b6ff581
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives
• IUPAC Name: 3-[5,14-dihydroxy-10-(hydroxymethyl)-3-[4-hydroxy-6-methyl-5-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-13-methyl-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(CC(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)CO)O)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O
• SMILES (Isomeric): CC1C(C(CC(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)CO)O)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O
• InChI: InChI=1S/C41H64O19/c1-18-35(60-37-34(51)32(49)30(47)26(59-37)16-55-36-33(50)31(48)29(46)25(14-42)58-36)24(44)12-28(56-18)57-20-3-8-39(17-43)22-4-7-38(2)21(19-11-27(45)54-15-19)6-10-41(38,53)23(22)5-9-40(39,52)13-20/h11,18,20-26,28-37,42-44,46-53H,3-10,12-17H2,1-2H3
• InChI Key: ZEGXQALGZJKCGX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₆₄O₁₉
• Molecular Weight: 860.90 g/mol
• Exact Mass: 860.40417981 g/mol
• Topological Polar Surface Area (TPSA): 304.00 Ų
• XlogP: -3.60

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	99.02%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.44%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	97.01%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.87%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	95.62%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.80%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.80%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.61%	94.45%
CHEMBL226	P30542	Adenosine A1 receptor	93.44%	95.93%
CHEMBL1871	P10275	Androgen Receptor	87.75%	96.43%
CHEMBL2581	P07339	Cathepsin D	87.63%	98.95%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.86%	96.77%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.24%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.16%	95.89%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	84.79%	96.21%
CHEMBL5255	O00206	Toll-like receptor 4	84.79%	92.50%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	84.73%	92.32%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.55%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.19%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.40%	95.56%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.36%	93.04%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.17%	82.69%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.75%	95.50%
CHEMBL3714130	P46095	G-protein coupled receptor 6	81.68%	97.36%
CHEMBL4208	P20618	Proteasome component C5	81.01%	90.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.64%	94.33%
CHEMBL1937	Q92769	Histone deacetylase 2	80.55%	94.75%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.36%	97.14%

Plants that contains it

• Strophanthus kombe

Cross-Links

• PubChem: 85287013
• LOTUS: LTS0197606
• wikiData: Q105373237