Subereamine A

Details

• Internal ID: 973aa796-9090-4465-819b-7c75876d4410
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Arginine and derivatives
• IUPAC Name: (2R)-2-[[(E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES (Canonical): COC1=C(C=C(C=C1)C=CC(=O)NC(CCCN=C(N)N)C(=O)O)Br
• SMILES (Isomeric): COC1=C(C=C(C=C1)/C=C/C(=O)N[C@H](CCCN=C(N)N)C(=O)O)Br
• InChI: InChI=1S/C16H21BrN4O4/c1-25-13-6-4-10(9-11(13)17)5-7-14(22)21-12(15(23)24)3-2-8-20-16(18)19/h4-7,9,12H,2-3,8H2,1H3,(H,21,22)(H,23,24)(H4,18,19,20)/b7-5+/t12-/m1/s1
• InChI Key: CYWJABQUHPIUCD-HOSRBBHYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₁BrN₄O₄
• Molecular Weight: 413.27 g/mol
• Exact Mass: 412.07462 g/mol
• Topological Polar Surface Area (TPSA): 140.00 Ų
• XlogP: 1.10

Synonyms

• CHEBI:69834
• CHEMBL1813810
• Q27138172

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
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	99.27%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	97.93%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.84%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.34%	91.11%
CHEMBL1255126	O15151	Protein Mdm4	95.03%	90.20%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.75%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.36%	95.56%
CHEMBL2581	P07339	Cathepsin D	92.22%	98.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.72%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.13%	94.45%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	90.40%	89.62%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	86.68%	95.17%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	86.60%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	86.47%	90.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.93%	93.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.55%	100.00%
CHEMBL2535	P11166	Glucose transporter	83.82%	98.75%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.38%	93.00%
CHEMBL5028	O14672	ADAM10	83.30%	97.50%
CHEMBL2413	P32246	C-C chemokine receptor type 1	83.14%	89.50%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.64%	95.50%

Plants that contains it

• Sonchus micranthus

Cross-Links

• PubChem: 53360350
• LOTUS: LTS0216277
• wikiData: Q27138172