Schizanthine G

Details

• Internal ID: 35b7a2cb-20f2-4e6c-9437-08c9b8e50d34
• Taxonomy: Alkaloids and derivatives > Tropane alkaloids
• IUPAC Name: 1-O-methyl 4-O-[(1R,3R,5S,6R)-8-methyl-6-[(E)-2-methylbut-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] 2-methylidenebutanedioate
• SMILES (Canonical): CC=C(C)C(=O)OC1CC2CC(CC1N2C)OC(=O)CC(=C)C(=O)OC
• SMILES (Isomeric): C/C=C(\C)/C(=O)O[C@@H]1C[C@H]2C[C@H](C[C@@H]1N2C)OC(=O)CC(=C)C(=O)OC
• InChI: InChI=1S/C19H27NO6/c1-6-11(2)19(23)26-16-9-13-8-14(10-15(16)20(13)4)25-17(21)7-12(3)18(22)24-5/h6,13-16H,3,7-10H2,1-2,4-5H3/b11-6+/t13-,14-,15+,16-/m1/s1
• InChI Key: AOYQAZNNRNVKSE-RQKIFUENSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₇NO₆
• Molecular Weight: 365.40 g/mol
• Exact Mass: 365.18383758 g/mol
• Topological Polar Surface Area (TPSA): 82.10 Ų
• XlogP: 2.50

Synonyms

• AKOS040736189

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.61%	96.09%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	95.49%	97.21%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	94.00%	95.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	91.97%	96.95%
CHEMBL340	P08684	Cytochrome P450 3A4	90.93%	91.19%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.83%	91.11%
CHEMBL2581	P07339	Cathepsin D	88.17%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	86.92%	83.82%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.41%	94.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.45%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.13%	94.45%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.06%	96.47%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.66%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.50%	97.25%

Plants that contains it

• Schizanthus tricolor

Cross-Links

• PubChem: 21599003
• LOTUS: LTS0156008
• wikiData: Q104916077