Moracin N

Details

• Internal ID: 4c38e944-a207-4f92-adf3-53b9e18e20a4
• Taxonomy: Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
• IUPAC Name: 5-[6-hydroxy-5-(3-methylbut-2-enyl)-1-benzofuran-2-yl]benzene-1,3-diol
• InChI: InChI=1S/C19H18O4/c1-11(2)3-4-12-5-13-8-18(23-19(13)10-17(12)22)14-6-15(20)9-16(21)7-14/h3,5-10,20-22H,4H2,1-2H3
• InChI Key: WBSCSIABHGPAMC-UHFFFAOYSA-N
• Popularity: 26 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

• 135248-05-4
• DTXSID501318704
• 5-[6-hydroxy-5-(3-methylbut-2-enyl)-1-benzofuran-2-yl]benzene-1,3-diol
• 5-[6-hydroxy-5-(3-methylbut-2-en-1-yl)-1-benzofuran-2-yl]benzene-1,3-diol
• 5-(6-hydroxy-5-(3-methylbut-2-enyl)-1-benzofuran-2-yl)benzene-1,3-diol
• 5-(6-hydroxy-5-(3-methylbut-2-en-1-yl)-1-benzofuran-2-yl)benzene-1,3-diol
• RefChem:926122
• DTXCID201748504
• 1,3-Benzenediol, 5-[6-hydroxy-5-(3-methyl-2-buten-1-yl)-2-benzofuranyl]-
• CHEMBL465881
• orb2277540
• SCHEMBL6822289
• CHEBI:174237
• BDBM50251014
• HY-N11849
• 1,3-benzenediol, 5-[6-hydroxy-5-(3-methyl-2-butenyl)-2-benzofuranyl]-
• DA-75680
• CS-0880943
• 2-(3,5-Dihydroxyphenyl)-6-hydroxy-5-prenylbenzofuran
• 5-[6-hydroxy-5-(3-methylbut-2-enyl)-1-benzouran-2-yl]benzene-1,3-diol
• InChI=1/C19H18O4/c1-11(2)3-4-12-5-13-8-18(23-19(13)10-17(12)22)14-6-15(20)9-16(21)7-14/h3,5-10,20-22H,4H2,1-2H

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
CHEMBL1978	P11511	Cytochrome P450 19A1	31100 nM; 31100 nM	IC50; IC50	PMID: 11678652; PMID: 25461329

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.85%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.35%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.22%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	91.48%	94.73%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	90.45%	83.57%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.34%	86.33%
CHEMBL3038469	P24941	CDK2/Cyclin A	87.09%	91.38%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	85.63%	93.10%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.12%	99.17%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.91%	99.15%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.26%	96.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.75%	94.00%

Plants that contains it

• Bagassa guianensis
• Broussonetia papyrifera
• Morus alba
• Morus nigra

Cross-Links

• PubChem: 641376
• NPASS: NPC178202
• ChEMBL: CHEMBL465881
• LOTUS: LTS0087524
• wikiData: Q104398002