Cyclomazarine B

Details

• Internal ID: 6445d5c1-e2f8-4288-947c-d0e67bdefb89
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
• IUPAC Name: (3S,6S)-3-[(2R)-3-hydroxy-2-methylpropyl]-6-[[1-(2-methylbut-3-en-2-yl)indol-3-yl]methyl]piperazine-2,5-dione
• SMILES (Canonical): CC(CC1C(=O)NC(C(=O)N1)CC2=CN(C3=CC=CC=C32)C(C)(C)C=C)CO
• SMILES (Isomeric): C[C@H](C[C@H]1C(=O)N[C@H](C(=O)N1)CC2=CN(C3=CC=CC=C32)C(C)(C)C=C)CO
• InChI: InChI=1S/C22H29N3O3/c1-5-22(3,4)25-12-15(16-8-6-7-9-19(16)25)11-18-21(28)23-17(20(27)24-18)10-14(2)13-26/h5-9,12,14,17-18,26H,1,10-11,13H2,2-4H3,(H,23,28)(H,24,27)/t14-,17+,18+/m1/s1
• InChI Key: RDOMJBDZWXNXPA-JLSDUUJJSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₉N₃O₃
• Molecular Weight: 383.50 g/mol
• Exact Mass: 383.22089180 g/mol
• Topological Polar Surface Area (TPSA): 83.40 Ų
• XlogP: 2.60

Synonyms

• Cyclomarazine B

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.70%	97.25%
CHEMBL4040	P28482	MAP kinase ERK2	97.42%	83.82%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.22%	95.56%
CHEMBL2581	P07339	Cathepsin D	96.24%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.74%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	95.51%	94.75%
CHEMBL5103	Q969S8	Histone deacetylase 10	94.45%	90.08%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.46%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.50%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.18%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.14%	89.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	85.38%	93.99%
CHEMBL3401	O75469	Pregnane X receptor	85.16%	94.73%
CHEMBL3524	P56524	Histone deacetylase 4	84.38%	92.97%
CHEMBL3310	Q96DB2	Histone deacetylase 11	84.02%	88.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.62%	86.33%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	83.32%	94.62%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.65%	96.47%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	82.04%	94.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.46%	85.14%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.21%	92.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 25220881
• LOTUS: LTS0043495
• wikiData: Q77375481