2-(3,5-Dihydroxyphenyl)-7,7-dimethyl-5,6-dihydrofuro[3,2-g]chromene-5,6-diol

Details

• Internal ID: 3ba44173-ad9d-43aa-bd70-79477611756f
• Taxonomy: Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
• IUPAC Name: 2-(3,5-dihydroxyphenyl)-7,7-dimethyl-5,6-dihydrofuro[3,2-g]chromene-5,6-diol
• InChI: InChI=1S/C19H18O6/c1-19(2)18(23)17(22)13-5-10-6-14(24-15(10)8-16(13)25-19)9-3-11(20)7-12(21)4-9/h3-8,17-18,20-23H,1-2H3
• InChI Key: MVSILSXKBJYENB-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₈O₆
• Molecular Weight: 342.30 g/mol
• Exact Mass: 342.11033829 g/mol
• Topological Polar Surface Area (TPSA): 103.00 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 3.08
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9202	92.02%
Caco-2	-	0.5135	51.35%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7479	74.79%
OATP2B1 inhibitior	-	0.5687	56.87%
OATP1B1 inhibitior	+	0.8992	89.92%
OATP1B3 inhibitior	+	0.9647	96.47%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.5542	55.42%
P-glycoprotein inhibitior	-	0.6537	65.37%
P-glycoprotein substrate	-	0.5956	59.56%
CYP3A4 substrate	+	0.5846	58.46%
CYP2C9 substrate	-	0.5973	59.73%
CYP2D6 substrate	+	0.3602	36.02%
CYP3A4 inhibition	+	0.5160	51.60%
CYP2C9 inhibition	+	0.5267	52.67%
CYP2C19 inhibition	-	0.5742	57.42%
CYP2D6 inhibition	-	0.8135	81.35%
CYP1A2 inhibition	+	0.5274	52.74%
CYP2C8 inhibition	+	0.7452	74.52%
CYP inhibitory promiscuity	+	0.6989	69.89%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5012	50.12%
Eye corrosion	-	0.9895	98.95%
Eye irritation	-	0.7453	74.53%
Skin irritation	-	0.7255	72.55%
Skin corrosion	-	0.8743	87.43%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4675	46.75%
Micronuclear	+	0.7300	73.00%
Hepatotoxicity	-	0.7333	73.33%
skin sensitisation	-	0.8009	80.09%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	+	0.5501	55.01%
Acute Oral Toxicity (c)	III	0.6086	60.86%
Estrogen receptor binding	+	0.8932	89.32%
Androgen receptor binding	+	0.5577	55.77%
Thyroid receptor binding	+	0.7012	70.12%
Glucocorticoid receptor binding	+	0.7747	77.47%
Aromatase binding	+	0.7448	74.48%
PPAR gamma	+	0.7438	74.38%
Honey bee toxicity	-	0.8398	83.98%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9370	93.70%

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	98.34%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.69%	85.14%
CHEMBL2581	P07339	Cathepsin D	90.04%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.98%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.71%	96.09%
CHEMBL5408	Q9UHD2	Serine/threonine-protein kinase TBK1	82.90%	90.48%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.40%	86.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.74%	90.71%

Plants that contains it

• Morus alba

Cross-Links

• PubChem: 75163107
• NPASS: NPC74854