Montamine

Details

• Internal ID: 55f35315-713a-4f94-b4fa-493780fb7b38
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Tryptamines and derivatives > Serotonins > N-acylserotonins
• IUPAC Name: (E)-N,N'-bis[2-(5-hydroxy-1H-indol-3-yl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)-N'-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]prop-2-enehydrazide
• SMILES (Canonical): COC1=C(C=CC(=C1)C=CC(=O)N(CCC2=CNC3=C2C=C(C=C3)O)N(CCC4=CNC5=C4C=C(C=C5)O)C(=O)C=CC6=CC(=C(C=C6)O)OC)O
• SMILES (Isomeric): COC1=C(C=CC(=C1)/C=C/C(=O)N(N(C(=O)/C=C/C2=CC(=C(C=C2)O)OC)CCC3=CNC4=C3C=C(C=C4)O)CCC5=CNC6=C5C=C(C=C6)O)O
• InChI: InChI=1S/C40H38N4O8/c1-51-37-19-25(3-11-35(37)47)5-13-39(49)43(17-15-27-23-41-33-9-7-29(45)21-31(27)33)44(18-16-28-24-42-34-10-8-30(46)22-32(28)34)40(50)14-6-26-4-12-36(48)38(20-26)52-2/h3-14,19-24,41-42,45-48H,15-18H2,1-2H3/b13-5+,14-6+
• InChI Key: WJQPKODYGUUUHP-ACFHMISVSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₃₈N₄O₈
• Molecular Weight: 702.70 g/mol
• Exact Mass: 702.26896418 g/mol
• Topological Polar Surface Area (TPSA): 172.00 Ų
• XlogP: 6.30

Synonyms

• CHEMBL2047554

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	99.48%	91.11%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	96.44%	89.62%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.53%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.33%	95.56%
CHEMBL2535	P11166	Glucose transporter	93.53%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.39%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.38%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.87%	89.00%
CHEMBL2581	P07339	Cathepsin D	91.61%	98.95%
CHEMBL3194	P02766	Transthyretin	91.23%	90.71%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	91.05%	91.71%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.21%	96.00%
CHEMBL1255126	O15151	Protein Mdm4	90.18%	90.20%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.09%	94.45%
CHEMBL1914	P06276	Butyrylcholinesterase	87.13%	95.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.36%	92.62%
CHEMBL1287628	Q9Y5S8	NADPH oxidase 1	84.77%	95.48%
CHEMBL255	P29275	Adenosine A2b receptor	84.61%	98.59%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.02%	92.94%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11991396
• LOTUS: LTS0076295
• wikiData: Q105203124