5,14,16-trihydroxy-3-[4-methoxy-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-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: 394e29b8-7306-43ee-9ab4-27607aeb40db
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives
• IUPAC Name: 5,14,16-trihydroxy-3-[4-methoxy-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-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(C(CC5(C4CCC3(C2)O)O)O)C6=CC(=O)OC6)C)C=O)OC)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(C(CC5(C4CCC3(C2)O)O)O)C6=CC(=O)OC6)C)C=O)OC)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O
• InChI: InChI=1S/C42H64O20/c1-18-36(62-38-35(52)33(50)31(48)26(61-38)16-57-37-34(51)32(49)30(47)25(14-43)60-37)24(55-3)11-28(58-18)59-20-4-8-40(17-44)21-5-7-39(2)29(19-10-27(46)56-15-19)23(45)13-42(39,54)22(21)6-9-41(40,53)12-20/h10,17-18,20-26,28-38,43,45,47-54H,4-9,11-16H2,1-3H3
• InChI Key: BJRXMZMULNHQIY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₆₄O₂₀
• Molecular Weight: 888.90 g/mol
• Exact Mass: 888.39909443 g/mol
• Topological Polar Surface Area (TPSA): 310.00 Ų
• XlogP: -3.90

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.50%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.21%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	96.42%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.34%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.87%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.19%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.10%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.26%	85.14%
CHEMBL226	P30542	Adenosine A1 receptor	92.77%	95.93%
CHEMBL1871	P10275	Androgen Receptor	91.87%	96.43%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.94%	95.56%
CHEMBL2581	P07339	Cathepsin D	89.93%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.36%	95.89%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.61%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.93%	89.00%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	82.24%	97.33%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.23%	95.50%
CHEMBL5255	O00206	Toll-like receptor 4	82.06%	92.50%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.98%	96.90%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	81.35%	94.23%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.21%	97.14%
CHEMBL5957	P21589	5'-nucleotidase	80.45%	97.78%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.18%	94.00%

Plants that contains it

• Strophanthus kombe

Cross-Links

• PubChem: 162899679
• LOTUS: LTS0079484
• wikiData: Q104937334