Waspergillamide B

Details

• Internal ID: b79744ff-4a2e-4250-86ab-d3442d30e2cc
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzamides > Hippuric acids and derivatives
• IUPAC Name: 2-[(2R,5R)-5-hydroxy-5-(2-methylpropyl)-3,6-dioxopiperazin-2-yl]propan-2-yl 2-[(4-nitrobenzoyl)amino]acetate
• SMILES (Canonical): CC(C)CC1(C(=O)NC(C(=O)N1)C(C)(C)OC(=O)CNC(=O)C2=CC=C(C=C2)[N+](=O)[O-])O
• SMILES (Isomeric): CC(C)C[C@]1(C(=O)N[C@@H](C(=O)N1)C(C)(C)OC(=O)CNC(=O)C2=CC=C(C=C2)[N+](=O)[O-])O
• InChI: InChI=1S/C20H26N4O8/c1-11(2)9-20(29)18(28)22-15(17(27)23-20)19(3,4)32-14(25)10-21-16(26)12-5-7-13(8-6-12)24(30)31/h5-8,11,15,29H,9-10H2,1-4H3,(H,21,26)(H,22,28)(H,23,27)/t15-,20+/m0/s1
• InChI Key: SEMSKEFCCXVCQD-MGPUTAFESA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆N₄O₈
• Molecular Weight: 450.40 g/mol
• Exact Mass: 450.17506380 g/mol
• Topological Polar Surface Area (TPSA): 180.00 Ų
• XlogP: 1.00

Synonyms

• 2-[(2R,5R)-5-hydroxy-5-(2-methylpropyl)-3,6-dioxopiperazin-2-yl]propan-2-yl 2-[(4-nitrobenzoyl)amino]acetate
• 2-((2R,5R)-3,5,6-Trihydroxy-5-(2-methylpropyl)-2,5-dihydropyrazin-2-yl)propan-2-yl 2-((4-nitrophenyl)formamido)acetic acid
• 2-((2R,5R)-5-hydroxy-5-(2-methylpropyl)-3,6-dioxopiperazin-2-yl)propan-2-yl 2-((4-nitrobenzoyl)amino)acetate
• 2-[(2R,5R)-3,5,6-Trihydroxy-5-(2-methylpropyl)-2,5-dihydropyrazin-2-yl]propan-2-yl 2-[(4-nitrophenyl)formamido]acetic acid
• RefChem:194768
• CHEBI:207754

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
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	97.79%	92.88%
CHEMBL2581	P07339	Cathepsin D	96.85%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.26%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.02%	94.45%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	93.43%	89.34%
CHEMBL1255126	O15151	Protein Mdm4	93.40%	90.20%
CHEMBL4208	P20618	Proteasome component C5	92.99%	90.00%
CHEMBL2179	P04062	Beta-glucocerebrosidase	92.83%	85.31%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.47%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	91.44%	90.17%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	90.92%	95.71%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	90.41%	89.33%
CHEMBL4578	Q14680	Maternal embryonic leucine zipper kinase	89.80%	81.58%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.63%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.55%	91.11%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	89.42%	96.90%
CHEMBL3437	Q16853	Amine oxidase, copper containing	88.53%	94.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	88.47%	91.07%
CHEMBL332	P03956	Matrix metalloproteinase-1	87.21%	94.50%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	86.73%	80.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.97%	99.17%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	85.42%	91.24%
CHEMBL4072	P07858	Cathepsin B	84.40%	93.67%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	84.39%	83.10%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.54%	86.33%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	82.42%	100.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	81.87%	92.86%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.66%	94.33%
CHEMBL220	P22303	Acetylcholinesterase	81.42%	94.45%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.53%	93.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682887
• LOTUS: LTS0083827
• wikiData: Q105251289