[2-[4a,8-diacetyloxy-1-(furan-3-yl)-8a-methyl-5-methylidene-3,7-dioxo-4,8-dihydro-1H-isochromen-6-yl]-5-hydroxy-3-(2-methoxy-2-oxoethyl)-2,4,4-trimethyl-6-(3-phenylprop-2-enoyloxy)cyclohexyl] pyridine-3-carboxylate

Details

• Internal ID: dac84ea1-8b5c-45d0-95a0-1a115bd8cbd8
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives
• IUPAC Name: [2-[4a,8-diacetyloxy-1-(furan-3-yl)-8a-methyl-5-methylidene-3,7-dioxo-4,8-dihydro-1H-isochromen-6-yl]-5-hydroxy-3-(2-methoxy-2-oxoethyl)-2,4,4-trimethyl-6-(3-phenylprop-2-enoyloxy)cyclohexyl] pyridine-3-carboxylate
• SMILES (Canonical): CC(=O)OC1C(=O)C(C(=C)C2(C1(C(OC(=O)C2)C3=COC=C3)C)OC(=O)C)C4(C(C(C(C(C4OC(=O)C5=CN=CC=C5)OC(=O)C=CC6=CC=CC=C6)O)(C)C)CC(=O)OC)C
• SMILES (Isomeric): CC(=O)OC1C(=O)C(C(=C)C2(C1(C(OC(=O)C2)C3=COC=C3)C)OC(=O)C)C4(C(C(C(C(C4OC(=O)C5=CN=CC=C5)OC(=O)C=CC6=CC=CC=C6)O)(C)C)CC(=O)OC)C
• InChI: InChI=1S/C46H49NO15/c1-25-35(36(53)40(58-26(2)48)45(7)39(30-18-20-57-24-30)60-34(52)22-46(25,45)62-27(3)49)44(6)31(21-33(51)56-8)43(4,5)38(54)37(41(44)61-42(55)29-15-12-19-47-23-29)59-32(50)17-16-28-13-10-9-11-14-28/h9-20,23-24,31,35,37-41,54H,1,21-22H2,2-8H3
• InChI Key: FZFRPAHHXCUXKD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₆H₄₉NO₁₅
• Molecular Weight: 855.90 g/mol
• Exact Mass: 855.31021986 g/mol
• Topological Polar Surface Area (TPSA): 221.00 Ų
• XlogP: 4.20

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
CHEMBL221	P23219	Cyclooxygenase-1	99.88%	90.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	99.25%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	98.74%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.65%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.64%	91.49%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	95.79%	89.34%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.66%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	94.89%	99.23%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	94.45%	89.44%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	92.32%	93.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.86%	96.00%
CHEMBL2581	P07339	Cathepsin D	91.59%	98.95%
CHEMBL2996	Q05655	Protein kinase C delta	91.35%	97.79%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	91.14%	95.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	90.97%	91.07%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.58%	94.45%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	89.13%	95.71%
CHEMBL5028	O14672	ADAM10	88.08%	97.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.14%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.56%	99.17%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	84.39%	81.11%
CHEMBL4208	P20618	Proteasome component C5	84.05%	90.00%
CHEMBL4145	Q9UKV0	Histone deacetylase 9	82.54%	85.49%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	82.28%	87.67%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.83%	92.62%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	81.46%	94.08%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.25%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.01%	97.09%

Plants that contains it

• Astrotrichilia asterotricha

Cross-Links

• PubChem: 163005618
• LOTUS: LTS0206546
• wikiData: Q105004915