methyl 2-[(1R,6R)-4-[(R)-acetyloxy-[(1R,5R,8aR)-1-(furan-3-yl)-5-hydroxy-8a-methyl-3,6-dioxo-7,8-dihydro-1H-isochromen-5-yl]methyl]-2,2,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate

Details

• Internal ID: 0cdcd0a7-0187-48c3-93a8-1c6c184cd0f1
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
• IUPAC Name: methyl 2-[(1R,6R)-4-[(R)-acetyloxy-[(1R,5R,8aR)-1-(furan-3-yl)-5-hydroxy-8a-methyl-3,6-dioxo-7,8-dihydro-1H-isochromen-5-yl]methyl]-2,2,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate
• SMILES (Canonical): CC1C(C(C=C(C1=O)C(C2(C(=O)CCC3(C2=CC(=O)OC3C4=COC=C4)C)O)OC(=O)C)(C)C)CC(=O)OC
• SMILES (Isomeric): C[C@@H]1[C@H](C(C=C(C1=O)[C@H]([C@]2(C(=O)CC[C@@]3(C2=CC(=O)O[C@H]3C4=COC=C4)C)O)OC(=O)C)(C)C)CC(=O)OC
• InChI: InChI=1S/C29H34O10/c1-15-19(11-22(32)36-6)27(3,4)13-18(24(15)34)26(38-16(2)30)29(35)20-12-23(33)39-25(17-8-10-37-14-17)28(20,5)9-7-21(29)31/h8,10,12-15,19,25-26,35H,7,9,11H2,1-6H3/t15-,19-,25+,26-,28-,29+/m1/s1
• InChI Key: OZYCYLSFCHKMLB-RHXUDSMWSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₃₄O₁₀
• Molecular Weight: 542.60 g/mol
• Exact Mass: 542.21519728 g/mol
• Topological Polar Surface Area (TPSA): 146.00 Ų
• XlogP: 1.80

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
CHEMBL4040	P28482	MAP kinase ERK2	98.82%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.46%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.09%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.25%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.30%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.24%	99.23%
CHEMBL340	P08684	Cytochrome P450 3A4	88.73%	91.19%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.23%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.83%	86.33%
CHEMBL3038469	P24941	CDK2/Cyclin A	85.21%	91.38%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	85.07%	95.71%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.53%	82.69%
CHEMBL221	P23219	Cyclooxygenase-1	84.51%	90.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.53%	89.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.38%	91.07%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.11%	100.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	82.63%	91.24%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.80%	97.09%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.01%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.89%	92.62%
CHEMBL255	P29275	Adenosine A2b receptor	80.66%	98.59%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.27%	97.25%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.17%	94.33%

Plants that contains it

• Xylocarpus granatum

Cross-Links

• PubChem: 16091092
• LOTUS: LTS0117482
• wikiData: Q105204255