Scalbucillin A

Details

• Internal ID: 8bb1e110-75c1-4c4f-9607-b780c6d99a2f
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Methoxybenzoic acids and derivatives > O-methoxybenzoic acids and derivatives
• IUPAC Name: 5-[(2E,4E)-hexa-2,4-dienoyl]-4-hydroxy-2-methoxybenzoic acid
• SMILES (Canonical): CC=CC=CC(=O)C1=CC(=C(C=C1O)OC)C(=O)O
• SMILES (Isomeric): C/C=C/C=C/C(=O)C1=CC(=C(C=C1O)OC)C(=O)O
• InChI: InChI=1S/C14H14O5/c1-3-4-5-6-11(15)9-7-10(14(17)18)13(19-2)8-12(9)16/h3-8,16H,1-2H3,(H,17,18)/b4-3+,6-5+
• InChI Key: YUSQNPUACBIUPR-VNKDHWASSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₄O₅
• Molecular Weight: 262.26 g/mol
• Exact Mass: 262.08412354 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 2.80

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.51%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.18%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.83%	91.11%
CHEMBL3194	P02766	Transthyretin	91.64%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.01%	86.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	89.82%	95.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.86%	99.17%
CHEMBL2535	P11166	Glucose transporter	84.71%	98.75%
CHEMBL1255126	O15151	Protein Mdm4	83.63%	90.20%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	82.44%	94.42%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.36%	94.45%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.29%	92.94%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584725
• LOTUS: LTS0099724
• wikiData: Q77374728