Dimethyl 3a-methyl-5-(2-methylbut-2-enoyloxy)-1,4,5,6,7,7a-hexahydroindene-2,4-dicarboxylate

Details

• Internal ID: ffc398a4-01b7-4e12-966d-6f9e0d5e8d7e
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
• IUPAC Name: dimethyl 3a-methyl-5-(2-methylbut-2-enoyloxy)-1,4,5,6,7,7a-hexahydroindene-2,4-dicarboxylate
• SMILES (Canonical): CC=C(C)C(=O)OC1CCC2CC(=CC2(C1C(=O)OC)C)C(=O)OC
• SMILES (Isomeric): CC=C(C)C(=O)OC1CCC2CC(=CC2(C1C(=O)OC)C)C(=O)OC
• InChI: InChI=1S/C19H26O6/c1-6-11(2)16(20)25-14-8-7-13-9-12(17(21)23-4)10-19(13,3)15(14)18(22)24-5/h6,10,13-15H,7-9H2,1-5H3
• InChI Key: GTQAUWWSOKGAGH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₆O₆
• Molecular Weight: 350.40 g/mol
• Exact Mass: 350.17293854 g/mol
• Topological Polar Surface Area (TPSA): 78.90 Ų
• XlogP: 3.00

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	97.21%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.11%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.86%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	88.67%	91.19%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.44%	95.89%
CHEMBL221	P23219	Cyclooxygenase-1	85.16%	90.17%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.68%	91.07%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.21%	99.17%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.21%	94.33%

Plants that contains it

• Ligularia virgaurea

Cross-Links

• PubChem: 162960664
• LOTUS: LTS0134075
• wikiData: Q105019258