[(2S)-1-[[(2R,13bS)-2,11-dimethoxy-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinolin-12-yl]oxy]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-trimethylazanium

Details

• Internal ID: ad68ec52-9928-4712-a80e-42acfb170d32
• Taxonomy: Alkaloids and derivatives > Erythrina alkaloids > Erythrinanes
• IUPAC Name: [(2S)-1-[[(2R,13bS)-2,11-dimethoxy-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinolin-12-yl]oxy]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-trimethylazanium
• SMILES (Canonical): C[N+](C)(C)C(CC1=CNC2=CC=CC=C21)C(=O)OC3=C(C=C4CCN5CC=C6C5(C4=C3)CC(C=C6)OC)OC
• SMILES (Isomeric): C[N+](C)(C)[C@@H](CC1=CNC2=CC=CC=C21)C(=O)OC3=C(C=C4CCN5CC=C6[C@]5(C4=C3)C[C@H](C=C6)OC)OC
• InChI: InChI=1S/C32H38N3O4/c1-35(2,3)28(16-22-20-33-27-9-7-6-8-25(22)27)31(36)39-30-18-26-21(17-29(30)38-5)12-14-34-15-13-23-10-11-24(37-4)19-32(23,26)34/h6-11,13,17-18,20,24,28,33H,12,14-16,19H2,1-5H3/q+1/t24-,28-,32-/m0/s1
• InChI Key: UWBLKEXHFMXSHI-FYMVNZAOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₃₈N₃O₄+
• Molecular Weight: 528.70 g/mol
• Exact Mass: 528.28623170 g/mol
• Topological Polar Surface Area (TPSA): 63.80 Ų
• XlogP: 4.10

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.76%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.15%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.35%	95.56%
CHEMBL2581	P07339	Cathepsin D	96.31%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.65%	94.45%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	95.59%	92.62%
CHEMBL2535	P11166	Glucose transporter	95.08%	98.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.72%	94.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.58%	97.25%
CHEMBL3192	Q9BY41	Histone deacetylase 8	91.25%	93.99%
CHEMBL4208	P20618	Proteasome component C5	89.85%	90.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	89.51%	92.94%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.38%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.51%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.78%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.66%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.42%	85.14%
CHEMBL5028	O14672	ADAM10	85.17%	97.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.13%	91.07%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.93%	89.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.82%	93.03%
CHEMBL213	P08588	Beta-1 adrenergic receptor	82.65%	95.56%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	81.84%	96.39%
CHEMBL217	P14416	Dopamine D2 receptor	81.77%	95.62%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.33%	89.62%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	81.07%	90.71%

Plants that contains it

• Erythrina arborescens

Cross-Links

• PubChem: 101277326
• LOTUS: LTS0048136
• wikiData: Q105280257