Moracin K

Details

• Internal ID: 9623dd50-838b-4138-8aec-f4012d387805
• Taxonomy: Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
• IUPAC Name: 5-(5-hydroxy-7,7-dimethylfuro[2,3-f]chromen-2-yl)benzene-1,3-diol
• InChI: InChI=1S/C19H16O5/c1-19(2)4-3-14-17-11(7-15(22)18(14)24-19)8-16(23-17)10-5-12(20)9-13(21)6-10/h3-9,20-22H,1-2H3
• InChI Key: HRYWITBPMMQCBB-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₆O₅
• Molecular Weight: 324.30 g/mol
• Exact Mass: 324.09977361 g/mol
• Topological Polar Surface Area (TPSA): 83.10 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 4.40
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

• CHEMBL3397397
• CHEBI:175135
• DTXSID001143423
• 5-(5-hydroxy-7,7-dimethyluro[2,3-]chromen-2-yl)benzene-1,3-diol
• 5-(5-Hydroxy-7,7-dimethyl-7H-furo[2,3-f][1]benzopyran-2-yl)-1,3-benzenediol
• 73338-90-6

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9745	97.45%
Caco-2	+	0.6897	68.97%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7302	73.02%
OATP2B1 inhibitior	-	0.5695	56.95%
OATP1B1 inhibitior	+	0.9154	91.54%
OATP1B3 inhibitior	+	0.9349	93.49%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.4682	46.82%
P-glycoprotein inhibitior	-	0.4308	43.08%
P-glycoprotein substrate	-	0.7228	72.28%
CYP3A4 substrate	+	0.5335	53.35%
CYP2C9 substrate	-	0.5963	59.63%
CYP2D6 substrate	-	0.7174	71.74%
CYP3A4 inhibition	+	0.7374	73.74%
CYP2C9 inhibition	+	0.8129	81.29%
CYP2C19 inhibition	+	0.6189	61.89%
CYP2D6 inhibition	-	0.6855	68.55%
CYP1A2 inhibition	+	0.5974	59.74%
CYP2C8 inhibition	+	0.7256	72.56%
CYP inhibitory promiscuity	+	0.9025	90.25%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Danger	0.4083	40.83%
Eye corrosion	-	0.9885	98.85%
Eye irritation	+	0.8233	82.33%
Skin irritation	-	0.7385	73.85%
Skin corrosion	-	0.9083	90.83%
Ames mutagenesis	-	0.6037	60.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.7015	70.15%
Micronuclear	+	0.7300	73.00%
Hepatotoxicity	-	0.5583	55.83%
skin sensitisation	-	0.7491	74.91%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	+	0.4526	45.26%
Acute Oral Toxicity (c)	III	0.6527	65.27%
Estrogen receptor binding	+	0.9652	96.52%
Androgen receptor binding	+	0.7452	74.52%
Thyroid receptor binding	+	0.7578	75.78%
Glucocorticoid receptor binding	+	0.7928	79.28%
Aromatase binding	+	0.7828	78.28%
PPAR gamma	+	0.8474	84.74%
Honey bee toxicity	-	0.8314	83.14%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9483	94.83%

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	98.83%	91.11%
CHEMBL242	Q92731	Estrogen receptor beta	88.20%	98.35%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.06%	99.15%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.06%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.60%	89.00%
CHEMBL2581	P07339	Cathepsin D	86.02%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.93%	86.33%
CHEMBL4208	P20618	Proteasome component C5	84.67%	90.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	83.55%	93.99%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	83.19%	85.11%
CHEMBL3401	O75469	Pregnane X receptor	82.64%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.11%	99.17%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	80.03%	93.10%

Plants that contains it

• Morus mesozygia

Cross-Links

• PubChem: 118726653
• LOTUS: LTS0231405
• wikiData: Q104400404