[(R)-[(1R,6S,8aR)-1-(furan-3-yl)-6-hydroxy-8a-methyl-3,5-dioxo-7,8-dihydro-1H-isochromen-6-yl]-[(4R,5R)-4-(2-methoxy-2-oxoethyl)-3,3,5-trimethyl-6-oxocyclohexen-1-yl]methyl] propanoate

Details

• Internal ID: 50739b31-8949-43aa-af92-b775ace401a4
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
• IUPAC Name: [(R)-[(1R,6S,8aR)-1-(furan-3-yl)-6-hydroxy-8a-methyl-3,5-dioxo-7,8-dihydro-1H-isochromen-6-yl]-[(4R,5R)-4-(2-methoxy-2-oxoethyl)-3,3,5-trimethyl-6-oxocyclohexen-1-yl]methyl] propanoate
• SMILES (Canonical): CCC(=O)OC(C1=CC(C(C(C1=O)C)CC(=O)OC)(C)C)C2(CCC3(C(OC(=O)C=C3C2=O)C4=COC=C4)C)O
• SMILES (Isomeric): CCC(=O)O[C@H](C1=CC([C@@H]([C@H](C1=O)C)CC(=O)OC)(C)C)[C@]2(CC[C@]3([C@@H](OC(=O)C=C3C2=O)C4=COC=C4)C)O
• InChI: InChI=1S/C30H36O10/c1-7-21(31)39-27(18-14-28(3,4)19(12-22(32)37-6)16(2)24(18)34)30(36)10-9-29(5)20(25(30)35)13-23(33)40-26(29)17-8-11-38-15-17/h8,11,13-16,19,26-27,36H,7,9-10,12H2,1-6H3/t16-,19-,26+,27-,29-,30-/m1/s1
• InChI Key: NIOKVQMQOWKZTF-INWIOGQSSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₃₆O₁₀
• Molecular Weight: 556.60 g/mol
• Exact Mass: 556.23084734 g/mol
• Topological Polar Surface Area (TPSA): 146.00 Ų
• XlogP: 2.80

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.68%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	97.03%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.69%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.08%	94.45%
CHEMBL255	P29275	Adenosine A2b receptor	91.08%	98.59%
CHEMBL221	P23219	Cyclooxygenase-1	90.92%	90.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.60%	89.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	89.61%	94.80%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.97%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.53%	85.14%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	87.03%	95.71%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.81%	97.25%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.61%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.10%	86.33%
CHEMBL2581	P07339	Cathepsin D	83.82%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.80%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.84%	94.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.22%	94.33%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.00%	82.69%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.29%	100.00%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	80.20%	80.00%

Plants that contains it

• Xylocarpus granatum

Cross-Links

• PubChem: 49831345
• LOTUS: LTS0225279
• wikiData: Q105179932