Acetylthevetin B

Details

• Internal ID: ade3cef0-dc45-43db-a738-a179024909b9
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives
• IUPAC Name: [2-[[14-hydroxy-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-3-yl]oxy]-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-3-yl] acetate
• InChI: InChI=1S/C44H68O19/c1-19-36(63-40-35(53)33(51)31(49)28(62-40)18-57-39-34(52)32(50)30(48)27(16-45)61-39)37(55-5)38(59-20(2)46)41(58-19)60-23-8-11-42(3)22(15-23)6-7-26-25(42)9-12-43(4)24(10-13-44(26,43)54)21-14-29(47)56-17-21/h14,19,22-28,30-41,45,48-54H,6-13,15-18H2,1-5H3
• InChI Key: ILSCMGXPNCDKNU-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₄H₆₈O₁₉
• Molecular Weight: 901.00 g/mol
• Exact Mass: 900.43547994 g/mol
• Topological Polar Surface Area (TPSA): 279.00 Ų
• XlogP: -1.10

Synonyms

• RefChem:109200
• 82145-55-9
• [2-[[14-hydroxy-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-3-yl]oxy]-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-3-yl] acetate
• Thevetin B monoacetate
• Card-20(22)-enolide, 3-((O-beta-D-glucopyranosyl-(1->6)-O-beta-D-glucopyranosyl-(1->4)-2-O-acetyl-6-deoxy-3-O-methyl-alpha-L-glucopyranosyl)oxy)-14-hydroxy-, (3beta,5beta)-

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	99.37%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.51%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.17%	85.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	95.84%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.67%	94.45%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	95.33%	81.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.15%	86.33%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	91.67%	96.77%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.65%	97.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.40%	94.00%
CHEMBL1937	Q92769	Histone deacetylase 2	90.02%	94.75%
CHEMBL5255	O00206	Toll-like receptor 4	89.71%	92.50%
CHEMBL2581	P07339	Cathepsin D	88.90%	98.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.77%	95.89%
CHEMBL226	P30542	Adenosine A1 receptor	88.50%	95.93%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	87.43%	93.04%
CHEMBL3714130	P46095	G-protein coupled receptor 6	87.32%	97.36%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.08%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.66%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.49%	95.89%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.07%	96.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.75%	82.69%
CHEMBL1871	P10275	Androgen Receptor	84.40%	96.43%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.27%	92.94%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.01%	95.56%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.51%	94.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.80%	99.23%
CHEMBL5028	O14672	ADAM10	80.68%	97.50%

Plants that contains it

• Cerbera manghas

Cross-Links

• PubChem: 158042
• LOTUS: LTS0127847
• wikiData: Q82996697