Albogrisin B

Details

• Internal ID: ba5a8290-8da4-4d98-ae97-6f719e5573f2
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: (4S)-4-[[(2R)-2-[(1S)-2-(2-aminophenyl)-1-methoxy-2-oxoethyl]-1,4-dimethyl-3-oxo-2H-pyrazine-6-carbonyl]amino]-7-methyl-5-oxooct-6-enoic acid
• SMILES (Canonical): CC(=CC(=O)C(CCC(=O)O)NC(=O)C1=CN(C(=O)C(N1C)C(C(=O)C2=CC=CC=C2N)OC)C)C
• SMILES (Isomeric): CC(=CC(=O)[C@H](CCC(=O)O)NC(=O)C1=CN(C(=O)[C@H](N1C)[C@@H](C(=O)C2=CC=CC=C2N)OC)C)C
• InChI: InChI=1S/C25H32N4O7/c1-14(2)12-19(30)17(10-11-20(31)32)27-24(34)18-13-28(3)25(35)21(29(18)4)23(36-5)22(33)15-8-6-7-9-16(15)26/h6-9,12-13,17,21,23H,10-11,26H2,1-5H3,(H,27,34)(H,31,32)/t17-,21+,23-/m0/s1
• InChI Key: GQBGVQRFWDUSTB-LXBDKUERSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₂N₄O₇
• Molecular Weight: 500.50 g/mol
• Exact Mass: 500.22709937 g/mol
• Topological Polar Surface Area (TPSA): 159.00 Ų
• XlogP: 1.60

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
CHEMBL2581	P07339	Cathepsin D	98.94%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.82%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	98.71%	83.82%
CHEMBL221	P23219	Cyclooxygenase-1	95.77%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.00%	95.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	93.58%	93.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.83%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.88%	85.14%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.88%	93.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.60%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.61%	96.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.93%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.44%	86.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.34%	95.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.43%	99.23%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.11%	91.07%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.76%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.52%	97.14%
CHEMBL5028	O14672	ADAM10	80.86%	97.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683273
• LOTUS: LTS0033343
• wikiData: Q105015293