Mururin C

Details

• Internal ID: 03eccb81-0bf4-4145-816d-c1857532562c
• Taxonomy: Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
• IUPAC Name: 2-(3,4-dihydroxy-5-methoxyphenyl)-5-(3-hydroxypropyl)-7-methoxy-1-benzofuran-3-carbaldehyde
• SMILES (Canonical): COC1=CC(=CC2=C1OC(=C2C=O)C3=CC(=C(C(=C3)OC)O)O)CCCO
• SMILES (Isomeric): COC1=CC(=CC2=C1OC(=C2C=O)C3=CC(=C(C(=C3)OC)O)O)CCCO
• InChI: InChI=1S/C20H20O7/c1-25-16-9-12(8-15(23)18(16)24)19-14(10-22)13-6-11(4-3-5-21)7-17(26-2)20(13)27-19/h6-10,21,23-24H,3-5H2,1-2H3
• InChI Key: FJJBSMAMHGBNBY-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₀O₇
• Molecular Weight: 372.40 g/mol
• Exact Mass: 372.12090297 g/mol
• Topological Polar Surface Area (TPSA): 109.00 Ų
• XlogP: 2.60

Synonyms

• 2-(3,4-dihydroxy-5-methoxyphenyl)-5-(3-hydroxypropyl)-7-methoxy-1-benzofuran-3-carbaldehyde

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
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	99.68%	98.11%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.25%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.23%	95.56%
CHEMBL2581	P07339	Cathepsin D	95.15%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.42%	99.17%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	93.22%	86.92%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.82%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.24%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.83%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	90.52%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.52%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.29%	94.45%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.61%	95.50%
CHEMBL3194	P02766	Transthyretin	85.09%	90.71%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	84.78%	95.17%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.45%	92.94%
CHEMBL1255126	O15151	Protein Mdm4	83.37%	90.20%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.69%	96.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.31%	92.62%
CHEMBL2424	Q04760	Glyoxalase I	81.43%	91.67%
CHEMBL5555	O00767	Acyl-CoA desaturase	80.63%	97.50%

Plants that contains it

• Brosimum acutifolium

Cross-Links

• PubChem: 9999345
• LOTUS: LTS0091201
• wikiData: Q104996087