Moracin C

Details

• Internal ID: a942093c-3540-4e30-aacd-ff96fac2d6ce
• Taxonomy: Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
• IUPAC Name: 5-(6-hydroxy-1-benzofuran-2-yl)-2-(3-methylbut-2-enyl)benzene-1,3-diol
• SMILES (Canonical): CC(=CCC1=C(C=C(C=C1O)C2=CC3=C(O2)C=C(C=C3)O)O)C
• SMILES (Isomeric): CC(=CCC1=C(C=C(C=C1O)C2=CC3=C(O2)C=C(C=C3)O)O)C
• InChI: InChI=1S/C19H18O4/c1-11(2)3-6-15-16(21)7-13(8-17(15)22)18-9-12-4-5-14(20)10-19(12)23-18/h3-5,7-10,20-22H,6H2,1-2H3
• InChI Key: ZTGHWUWBQNCCOH-UHFFFAOYSA-N
• Popularity: 21 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₈O₄
• Molecular Weight: 310.30 g/mol
• Exact Mass: 310.12050905 g/mol
• Topological Polar Surface Area (TPSA): 73.80 Ų
• XlogP: 4.80

Synonyms

• 69120-06-5
• 5-(6-hydroxy-1-benzofuran-2-yl)-2-(3-methylbut-2-enyl)benzene-1,3-diol
• TGZ4GH2N64
• CHEMBL2018876
• 1,3-Benzenediol, 5-(6-hydroxy-2-benzofuranyl)-2-(3-methyl-2-butenyl)-
• 1,3-Benzenediol, 5-(6-hydroxy-2-benzofuranyl)-2-(3-methyl-2-butenyl)- (9CI); 5-(6-Hydroxy-2-benzofuranyl)-2-(3-methyl-2-buten-1-yl)-1,3-benzenediol
• MoracinC
• MORACIN-C
• UNII-TGZ4GH2N64
• SCHEMBL24075698
• DTXSID70219182
• CHEBI:174235
• GLXC-18407
• HY-N3245
• BDBM50381284
• 5-(6-hydroxy-1-benzofuran-2-yl)-2-(3-methylbut-2-en-1-yl)benzene-1,3-diol
• AKOS032948816
• MS-24510
• CS-0023708
• 2-(3,5-Dihydroxy-4-prenylphenyl)-6-hydroxybenzofuran
• 5-(6-hydroxy-1-benzouran-2-yl)-2-(3-methylbut-2-enyl)benzene-1,3-diol
• 5-(6-Hydroxy-benzofuran-2-yl)-2-(3-methyl-but-2-enyl)-benzene-1,3-diol
• 5-(6-Hydroxybenzofuran-2-yl)-2-(3-methyl-2-butenyl)-1,3-benzenediol
• 5-(6-hydroxybenzofuran-2-yl)-2-(3-methylbut-2-enyl)benzene-1,3-diol
• 1,3-BENZENEDIOL, 5-(6-HYDROXY-2-BENZOFURANYL)-2-(3-METHYL-2-BUTEN-1-YL)-
• 2-(3-METHYLBUT-2-ENYL)-5-(6-OXIDANYL-1-BENZOFURAN-2-YL)BENZENE-1,3-DIOL
• 5-(6-HYDROXY-2-BENZOFURANYL)-2-(3-METHYL-2-BUTEN-1-YL)-1,3-BENZENEDIOL
• 5-(6-Hydroxy-2-benzofuranyl)-2-(3-methyl-2-butenyl)-1,3-benzenediol, 9CI

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL3687	P18054	Arachidonate 12-lipoxygenase	210 nM	IC50	via Super-PRED
CHEMBL275	Q07343	Phosphodiesterase 4B	18100 nM	IC50	PMID: 22483586
CHEMBL288	Q08499	Phosphodiesterase 4D	26000 nM	IC50	PMID: 22483586

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.96%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.72%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	93.25%	94.73%
CHEMBL3038469	P24941	CDK2/Cyclin A	88.55%	91.38%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.74%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.70%	99.17%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.35%	99.15%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.99%	94.00%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	83.20%	83.10%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	82.31%	95.64%
CHEMBL3959	P16083	Quinone reductase 2	82.09%	89.49%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.05%	90.71%

Plants that contains it

• Morus alba
• Morus cathayana
• Morus mesozygia
• Morus nigra
• Morus wittiorum

Cross-Links

• PubChem: 155248
• NPASS: NPC167576
• ChEMBL: CHEMBL2018876
• LOTUS: LTS0115608
• wikiData: Q72492675