Meleagrin

Details

• Internal ID: c7b6ad29-3b97-4230-823a-5c2aa7c59246
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Pyridoindolones
• IUPAC Name: (1S,9R,14E)-11-hydroxy-14-(1H-imidazol-5-ylmethylidene)-2-methoxy-9-(2-methylbut-3-en-2-yl)-2,13,16-triazatetracyclo[7.7.0.01,13.03,8]hexadeca-3,5,7,10-tetraene-12,15-dione
• InChI: InChI=1S/C23H23N5O4/c1-5-21(2,3)22-11-18(29)20(31)27-17(10-14-12-24-13-25-14)19(30)26-23(22,27)28(32-4)16-9-7-6-8-15(16)22/h5-13,29H,1H2,2-4H3,(H,24,25)(H,26,30)/b17-10+/t22-,23-/m0/s1
• InChI Key: JTJJJLSLKZFEPJ-ZAYCRUKZSA-N
• Popularity: 19 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₃N₅O₄
• Molecular Weight: 433.50 g/mol
• Exact Mass: 433.17500423 g/mol
• Topological Polar Surface Area (TPSA): 111.00 Ų
• XlogP: 3.00

Synonyms

• 71751-77-4
• meleagrine
• CHEMBL4746496
• 5780K492K3
• (7aR,12aS,E)-3-((1H-imidazol-5-yl)methylene)-6-hydroxy-12-methoxy-7a-(2-methylbut-3-en-2-yl)-7a,12-dihydro-1H,5H-imidazo[1',2':1,2]pyrido[2,3-b]indole-2,5(3H)-dione
• UNII-5780K492K3
• 6-O-DEMETHYLOXALINE
• MELEAGRIN, (-)-
• MEGxm0_000075
• MEGxm0_000097
• ACon0_001256
• ACon0_001257
• ACon1_001373
• ACon1_001969
• DTXSID80891812
• BCP14992
• HY-N6797
• BDBM50558000
• AKOS027307612
• BM162737
• CS-0100053
• Q63409166
• (1S,9R,14E)-11-Hydroxy-14-(1H-imidazol-5-ylmethylidene)-2-methoxy-9-(2-methylbut-3-en-2-yl)-2,13,16-triazatetracyclo[7.7.0.01,13.03,8]hexadeca-3,5,7,10-tetraene-12,15-dione
• (3E,7AR,12AS)-7A-(1,1-DIMETHYL-2-PROPEN-1-YL)-7A,12-DIHYDRO-6-HYDROXY-3-(1H-IMIDAZOL-5-YLMETHYLENE)-12-METHOXY-1H,5H-IMIDAZO(1',2':1,2)PYRIDO(2,3-B)INDOLE-2,5(3H)-DIONE
• 1H,5H-IMIDAZO(1',2':1,2)PYRIDO(2,3-B)INDOLE-2,5(3H)-DIONE, 7A-(1,1-DIMETHYL-2-PROPEN-1-YL)-7A,12-DIHYDRO-6-HYDROXY-3-(1H-IMIDAZOL-5-YLMETHYLENE)-12-METHOXY-, (3E,7AR,12AS)-
• 1H,5H-Imidazo(1',2':1,2)pyrido(2,3-b)indole-2,5(3H)-dione, 7a-(1,1-dimethyl-2-propenyl)-7a,12-dihydro-6-hydroxy-3-(1H-imidazol-4-ylmethylene)-12-methoxy-, (7aR-(3E,7aR*,12aS*))-

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	96.20%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.56%	95.56%
CHEMBL2581	P07339	Cathepsin D	92.45%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.12%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.01%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.30%	99.23%
CHEMBL2535	P11166	Glucose transporter	90.15%	98.75%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	89.72%	93.65%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.27%	85.14%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	88.27%	94.62%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	87.62%	91.07%
CHEMBL1951	P21397	Monoamine oxidase A	86.97%	91.49%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.93%	94.45%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	86.41%	96.39%
CHEMBL2850	P49840	Glycogen synthase kinase-3 alpha	85.34%	88.84%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	85.25%	93.03%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	85.10%	94.08%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.18%	94.00%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	83.22%	92.88%
CHEMBL3038469	P24941	CDK2/Cyclin A	82.38%	91.38%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.38%	100.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	80.69%	97.36%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	80.07%	95.64%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 23728435
• LOTUS: LTS0098595
• wikiData: Q105134806