Yadanzioside K

Details

• Internal ID: b46672b1-04b1-43c5-8461-b32f3aac6194
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Quassinoids
• IUPAC Name: methyl 3-(4-acetyloxy-3,4-dimethylpent-2-enoyl)oxy-15,16-dihydroxy-9,13-dimethyl-4,11-dioxo-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
• InChI: InChI=1S/C36H48O18/c1-13(33(4,5)54-15(3)38)8-20(40)52-26-28-35-12-49-36(28,32(47)48-7)29(45)24(44)27(35)34(6)10-17(39)25(14(2)16(34)9-19(35)51-30(26)46)53-31-23(43)22(42)21(41)18(11-37)50-31/h8,16,18-19,21-24,26-29,31,37,41-45H,9-12H2,1-7H3
• InChI Key: YJWLVGXIHBVPPC-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₄₈O₁₈
• Molecular Weight: 768.80 g/mol
• Exact Mass: 768.28406468 g/mol
• Topological Polar Surface Area (TPSA): 271.00 Ų
• XlogP: -1.00

Synonyms

• 101559-98-2
• Methyl 3-(4-acetyloxy-3,4-dimethylpent-2-enoyl)oxy-15,16-dihydroxy-9,13-dimethyl-4,11-dioxo-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
• BEA55998
• B0005-267638

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	99.10%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.90%	85.14%
CHEMBL2581	P07339	Cathepsin D	97.44%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.21%	96.09%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	97.19%	89.34%
CHEMBL4040	P28482	MAP kinase ERK2	96.63%	83.82%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.93%	96.00%
CHEMBL299	P17252	Protein kinase C alpha	93.78%	98.03%
CHEMBL2996	Q05655	Protein kinase C delta	92.78%	97.79%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	91.90%	96.95%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	91.84%	91.24%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.74%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.99%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.44%	86.33%
CHEMBL5028	O14672	ADAM10	89.16%	97.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.97%	97.09%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	88.90%	98.75%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	87.78%	97.47%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.61%	96.47%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	87.48%	91.07%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	87.32%	90.93%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	87.20%	96.21%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.00%	96.77%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.85%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.78%	89.00%
CHEMBL1993	P26358	DNA (cytosine-5)-methyltransferase 1	86.11%	95.44%
CHEMBL220	P22303	Acetylcholinesterase	85.73%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.63%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.60%	97.14%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	85.55%	97.33%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	84.04%	93.04%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.68%	94.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.42%	95.50%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	83.32%	95.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.54%	99.17%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	82.43%	81.11%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.54%	96.90%
CHEMBL3922	P50579	Methionine aminopeptidase 2	81.36%	97.28%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.68%	95.71%

Plants that contains it

• Brucea javanica

Cross-Links

• PubChem: 74029649
• LOTUS: LTS0054395
• wikiData: Q105349518