parazoanthine B

Details

• Internal ID: f4eb865a-6a33-4d9b-a917-b4ebae1c5a37
• Taxonomy: Organoheterocyclic compounds > Azolidines > Imidazolidines > Hydantoins
• IUPAC Name: 2-[(3Z)-3-[1-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,5-dioxoimidazolidin-4-ylidene]propyl]guanidine
• SMILES (Canonical): C1=CC(=CC=C1C=CN2C(=O)C(=CCCN=C(N)N)NC2=O)O
• SMILES (Isomeric): C1=CC(=CC=C1/C=C/N2C(=O)/C(=C/CCN=C(N)N)/NC2=O)O
• InChI: InChI=1S/C15H17N5O3/c16-14(17)18-8-1-2-12-13(22)20(15(23)19-12)9-7-10-3-5-11(21)6-4-10/h2-7,9,21H,1,8H2,(H,19,23)(H4,16,17,18)/b9-7+,12-2-
• InChI Key: BRHUBARRWPTWNX-MMYPVXKMSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₇N₅O₃
• Molecular Weight: 315.33 g/mol
• Exact Mass: 315.13313942 g/mol
• Topological Polar Surface Area (TPSA): 134.00 Ų
• XlogP: 0.00

Synonyms

• CXCR4 antagonist 7
• CHEMBL1078088
• HY-147808

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.32%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.71%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.44%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.18%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.37%	96.09%
CHEMBL3922	P50579	Methionine aminopeptidase 2	86.39%	97.28%
CHEMBL4208	P20618	Proteasome component C5	84.57%	90.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	83.70%	93.99%
CHEMBL2535	P11166	Glucose transporter	81.44%	98.75%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.98%	90.71%
CHEMBL3286	P00749	Urokinase-type plasminogen activator	80.03%	97.88%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44482059
• LOTUS: LTS0221550
• wikiData: Q104944823