[14-hydroxy-3-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-yl] acetate

Details

• Internal ID: 29dd11d2-c74b-45a8-bbf0-080a19a6d3b7
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives
• IUPAC Name: [14-hydroxy-3-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-yl] acetate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2CC3CCC4C(C3(C(C2)OC(=O)C)C)CCC5(C4(CCC5C6=CC(=O)OC6)O)C)O)OC)OC7C(C(C(C(O7)CO)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2CC3CCC4C(C3(C(C2)OC(=O)C)C)CCC5(C4(CCC5C6=CC(=O)OC6)O)C)O)OC)OC7C(C(C(C(O7)CO)O)O)O
• InChI: InChI=1S/C38H58O15/c1-17-32(53-34-30(44)29(43)28(42)25(15-39)52-34)33(47-5)31(45)35(49-17)51-21-13-20-6-7-24-23(37(20,4)26(14-21)50-18(2)40)8-10-36(3)22(9-11-38(24,36)46)19-12-27(41)48-16-19/h12,17,20-26,28-35,39,42-46H,6-11,13-16H2,1-5H3
• InChI Key: HATHCGZLFZKPMV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₅₈O₁₅
• Molecular Weight: 754.90 g/mol
• Exact Mass: 754.37757114 g/mol
• Topological Polar Surface Area (TPSA): 220.00 Ų
• XlogP: 0.10

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	99.28%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.42%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.75%	85.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	96.16%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.36%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.24%	86.33%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	92.91%	81.11%
CHEMBL241	Q14432	Phosphodiesterase 3A	92.15%	92.94%
CHEMBL3714130	P46095	G-protein coupled receptor 6	91.75%	97.36%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.65%	97.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.81%	94.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	88.23%	96.77%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.71%	89.00%
CHEMBL2581	P07339	Cathepsin D	87.12%	98.95%
CHEMBL5255	O00206	Toll-like receptor 4	86.66%	92.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.01%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.85%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.26%	95.56%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	84.35%	93.04%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.13%	96.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.62%	92.62%

Plants that contains it

• Acokanthera oblongifolia

Cross-Links

• PubChem: 78172387
• LOTUS: LTS0027156
• wikiData: Q104667981