Moracin Q

Details

• Internal ID: 6b597a10-5458-4380-8e13-10aefb161ccb
• Taxonomy: Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
• IUPAC Name: 1-[2-(3,5-dihydroxyphenyl)-6-hydroxy-5-methoxy-1-benzofuran-4-yl]-3-methylbutan-2-one
• InChI: InChI=1S/C20H20O6/c1-10(2)16(23)7-15-14-8-18(11-4-12(21)6-13(22)5-11)26-19(14)9-17(24)20(15)25-3/h4-6,8-10,21-22,24H,7H2,1-3H3
• InChI Key: WMDVTEYZKOEFEB-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₀O₆
• Molecular Weight: 356.40 g/mol
• Exact Mass: 356.12598835 g/mol
• Topological Polar Surface Area (TPSA): 100.00 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 3.99
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 5

Synonyms

• CHEMBL562169
• BDBM50480477

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9732	97.32%
Caco-2	+	0.7918	79.18%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.6976	69.76%
OATP2B1 inhibitior	-	0.7058	70.58%
OATP1B1 inhibitior	+	0.9125	91.25%
OATP1B3 inhibitior	+	0.8673	86.73%
MATE1 inhibitior	-	0.8635	86.35%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.7426	74.26%
P-glycoprotein inhibitior	-	0.5308	53.08%
P-glycoprotein substrate	-	0.7843	78.43%
CYP3A4 substrate	+	0.5293	52.93%
CYP2C9 substrate	-	0.7818	78.18%
CYP2D6 substrate	+	0.3629	36.29%
CYP3A4 inhibition	+	0.6041	60.41%
CYP2C9 inhibition	+	0.7637	76.37%
CYP2C19 inhibition	+	0.7718	77.18%
CYP2D6 inhibition	-	0.5708	57.08%
CYP1A2 inhibition	+	0.7408	74.08%
CYP2C8 inhibition	+	0.5691	56.91%
CYP inhibitory promiscuity	+	0.9015	90.15%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5277	52.77%
Eye corrosion	-	0.9907	99.07%
Eye irritation	-	0.8350	83.50%
Skin irritation	-	0.7907	79.07%
Skin corrosion	-	0.9483	94.83%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7853	78.53%
Micronuclear	+	0.5200	52.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.8652	86.52%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.8722	87.22%
Acute Oral Toxicity (c)	III	0.5056	50.56%
Estrogen receptor binding	+	0.8812	88.12%
Androgen receptor binding	+	0.5891	58.91%
Thyroid receptor binding	+	0.5678	56.78%
Glucocorticoid receptor binding	+	0.8644	86.44%
Aromatase binding	+	0.7722	77.22%
PPAR gamma	+	0.8264	82.64%
Honey bee toxicity	-	0.8680	86.80%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6255	62.55%
Fish aquatic toxicity	+	0.9656	96.56%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.29%	91.11%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	95.55%	99.15%
CHEMBL2581	P07339	Cathepsin D	93.82%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.57%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.52%	94.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.92%	96.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.36%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.80%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.12%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.79%	96.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.16%	92.62%
CHEMBL3401	O75469	Pregnane X receptor	85.10%	94.73%
CHEMBL2535	P11166	Glucose transporter	85.01%	98.75%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.63%	90.71%
CHEMBL3194	P02766	Transthyretin	82.07%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.82%	95.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.47%	95.50%

Plants that contains it

• Morus alba
• Morus mesozygia

Cross-Links

• PubChem: 25208125
• LOTUS: LTS0209715
• wikiData: Q105308487