Gunnilactam C

Details

• Internal ID: 7f7e628b-54be-432d-997c-a9078f7bc12a
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives > Aminopyridines and derivatives
• IUPAC Name: (3S,6S,9E,11S,14S)-3-(4-amino-6-methyl-2-oxo-1H-pyridin-3-yl)-11-hydroxy-6,14-dimethyl-1,7-diazacyclotetradec-9-ene-2,5,8-trione
• SMILES (Canonical): CC1CCC(C=CC(=O)NC(C(=O)CC(C(=O)N1)C2=C(C=C(NC2=O)C)N)C)O
• SMILES (Isomeric): C[C@H]1CC[C@@H](/C=C/C(=O)N[C@H](C(=O)C[C@H](C(=O)N1)C2=C(C=C(NC2=O)C)N)C)O
• InChI: InChI=1S/C20H28N4O5/c1-10-4-5-13(25)6-7-17(27)24-12(3)16(26)9-14(19(28)22-10)18-15(21)8-11(2)23-20(18)29/h6-8,10,12-14,25H,4-5,9H2,1-3H3,(H,22,28)(H,24,27)(H3,21,23,29)/b7-6+/t10-,12-,13-,14-/m0/s1
• InChI Key: XZOYKSWUMHBJPJ-WGFHNXPCSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈N₄O₅
• Molecular Weight: 404.50 g/mol
• Exact Mass: 404.20597001 g/mol
• Topological Polar Surface Area (TPSA): 151.00 Ų
• XlogP: -1.00

Synonyms

• (3S,6S,9E,11S,14S)-3-(4-amino-6-methyl-2-oxo-1H-pyridin-3-yl)-11-hydroxy-6,14-dimethyl-1,7-diazacyclotetradec-9-ene-2,5,8-trione
• RefChem:144790
• CHEBI:207884

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
CHEMBL4040	P28482	MAP kinase ERK2	98.41%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.15%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.10%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.11%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.44%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.30%	95.89%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	88.27%	86.00%
CHEMBL2581	P07339	Cathepsin D	87.41%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.40%	97.25%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.97%	92.94%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.59%	94.45%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	84.92%	93.03%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.97%	100.00%
CHEMBL217	P14416	Dopamine D2 receptor	83.55%	95.62%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.13%	93.04%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.08%	90.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.59%	99.23%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	80.78%	92.68%
CHEMBL213	P08588	Beta-1 adrenergic receptor	80.18%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132488008
• LOTUS: LTS0073925
• wikiData: Q105345082