Moracin M

Details

• Internal ID: d892ba08-57e9-41fc-af6a-c5ee631a9329
• Taxonomy: Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
• IUPAC Name: 5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol
• SMILES (Canonical): C1=CC2=C(C=C1O)OC(=C2)C3=CC(=CC(=C3)O)O
• SMILES (Isomeric): C1=CC2=C(C=C1O)OC(=C2)C3=CC(=CC(=C3)O)O
• InChI: InChI=1S/C14H10O4/c15-10-2-1-8-5-13(18-14(8)7-10)9-3-11(16)6-12(17)4-9/h1-7,15-17H
• InChI Key: LHPRYOJTASOZGJ-UHFFFAOYSA-N
• Popularity: 36 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₀O₄
• Molecular Weight: 242.23 g/mol
• Exact Mass: 242.05790880 g/mol
• Topological Polar Surface Area (TPSA): 73.80 Ų
• XlogP: 2.90

Synonyms

• Veraphenol
• 56317-21-6
• 5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol
• 5-(6-Hydroxybenzofuran-2-yl)benzene-1,3-diol
• 5-(6-Hydroxy-benzofuran-2-yl)-benzene-1,3-diol
• 6,3',5'-Trihydroxy-2-phenylbenzofuran
• UNII-L9FI83128D
• CHEMBL512578
• L9FI83128D
• 1,3-benzenediol, 5-(6-hydroxy-2-benzofuranyl)-
• MoracinM
• MLS000697562
• SCHEMBL1740981
• DTXSID20204861
• CHEBI:174251
• LHPRYOJTASOZGJ-UHFFFAOYSA-N
• HMS2269O04
• BDBM50250915
• AKOS022661579
• 3',5',6-trihydroxy-2-phenylbenzofuran
• NCGC00247527-01
• MS-23421
• SMR000470919
• HY-122942
• CS-0090595
• E80738
• 5-(6-Hydroxy-2-benzofuranyl)-1,3-Benzenediol
• 5-(6-hydroxy-1-benzouran-2-yl)benzene-1,3-diol
• 5-(6-hydroxy-1-benzofuran-2-yl)-1,3-benzenediol
• 5-(6-Hydroxy-2-benzofuranyl)-1,3-benzenediol, 9CI
• Q15634179
• InChI=1/C14H10O4/c15-10-2-1-8-5-13(18-14(8)7-10)9-3-11(16)6-12(17)4-9/h1-7,15-17

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
CHEMBL221	P23219	Cyclooxygenase-1	500 nM	IC50	PMID: 11858749
CHEMBL230	P35354	Cyclooxygenase-2	22300 nM	IC50	PMID: 11858749
CHEMBL275	Q07343	Phosphodiesterase 4B	4500 nM	IC50	PMID: 22483586
CHEMBL288	Q08499	Phosphodiesterase 4D	2900 nM; 2910 nM	IC50; IC50	PMID: 22483586; PMID: 26473791

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.72%	91.11%
CHEMBL242	Q92731	Estrogen receptor beta	88.57%	98.35%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	85.59%	83.57%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.37%	94.00%
CHEMBL3194	P02766	Transthyretin	84.94%	90.71%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.25%	99.15%
CHEMBL2581	P07339	Cathepsin D	82.37%	98.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.91%	90.71%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	81.06%	83.10%
CHEMBL3401	O75469	Pregnane X receptor	80.44%	94.73%

Plants that contains it

• Ageratina adenophora
• Artocarpus heterophyllus
• Artocarpus lacucha
• Bagassa guianensis
• Boehmeria nivea
• Broussonetia papyrifera
• Canthium berberidifolium
• Crotalaria micans
• Croton poilanei
• Dasymaschalon sootepense
• Dictyoloma vandellianum
• Euonymus sachalinensis
• Felicia erigeroides
• Flueggea virosa subsp. melanthesoides
• Guatteria megalophylla
• Lupinus paniculatus
• Lycoris traubii
• Lygodium flexuosum
• Morus alba
• Morus cathayana
• Morus insignis
• Morus mesozygia
• Morus nigra
• Morus wittiorum
• Panax ginseng
• Saccharum spontaneum
• Smilax bracteata
• Smilax china
• Strychnos staudtii
• Tsuga mertensiana
• Veratrum taliense

Cross-Links

• PubChem: 185848
• NPASS: NPC155144
• ChEMBL: CHEMBL512578
• LOTUS: LTS0148845
• wikiData: Q15634179