methyl (E)-2-[(2S,12bS)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate

Details

• Internal ID: b14141b7-a599-47ec-b498-4e89e3d8607b
• Taxonomy: Alkaloids and derivatives > Corynanthean-type alkaloids
• IUPAC Name: methyl (E)-2-[(2S,12bS)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
• SMILES (Canonical): CCC1CN2CCC3=C(C2CC1C(=COC)C(=O)OC)NC4=CC=CC=C34
• SMILES (Isomeric): CCC1CN2CCC3=C([C@@H]2C[C@@H]1/C(=C\OC)/C(=O)OC)NC4=CC=CC=C34
• InChI: InChI=1S/C22H28N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h5-8,13-14,17,20,23H,4,9-12H2,1-3H3/b18-13+/t14?,17-,20-/m0/s1
• InChI Key: NMLUOJBSAYAYEM-VXQWDRHASA-N
• Popularity: 35 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₈N₂O₃
• Molecular Weight: 368.50 g/mol
• Exact Mass: 368.20999276 g/mol
• Topological Polar Surface Area (TPSA): 54.60 Ų
• XlogP: 3.40

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:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL223	P25100	Alpha-1d adrenergic receptor	41.7 nM	Ki	via Super-PRED
CHEMBL233	P35372	Mu opioid receptor	118 nM	Ki	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.14%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.96%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.17%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.77%	95.56%
CHEMBL2581	P07339	Cathepsin D	91.46%	98.95%
CHEMBL255	P29275	Adenosine A2b receptor	90.34%	98.59%
CHEMBL2535	P11166	Glucose transporter	90.01%	98.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.95%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.64%	99.17%
CHEMBL5028	O14672	ADAM10	85.43%	97.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.25%	99.23%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	83.12%	97.50%
CHEMBL1914	P06276	Butyrylcholinesterase	82.45%	95.00%

Plants that contains it

• Cephalanthus occidentalis
• Corynanthe pachyceras
• Uncaria callophylla
• Uncaria rhynchophylla
• Uncaria sinensis
• Uncaria tomentosa

Cross-Links

• PubChem: 101287817
• LOTUS: LTS0108618
• wikiData: Q104253202