3,9-Dihydroxy-6-methoxycarbonyl-1,7-dimethyldibenzofuran-2-carboxylic acid

Details

• Internal ID: 8c5b7c7c-043d-4e32-9a58-bcf994d0bbbb
• Taxonomy: Organoheterocyclic compounds > Benzofurans > Dibenzofurans
• IUPAC Name: 3,9-dihydroxy-6-methoxycarbonyl-1,7-dimethyldibenzofuran-2-carboxylic acid
• InChI: InChI=1S/C17H14O7/c1-6-4-8(18)14-13-7(2)12(16(20)21)9(19)5-10(13)24-15(14)11(6)17(22)23-3/h4-5,18-19H,1-3H3,(H,20,21)
• InChI Key: ICRZCAGUPKCOFO-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₄O₇
• Molecular Weight: 330.29 g/mol
• Exact Mass: 330.07395278 g/mol
• Topological Polar Surface Area (TPSA): 117.00 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 3.10
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9603	96.03%
Caco-2	+	0.6620	66.20%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7021	70.21%
OATP2B1 inhibitior	-	0.6936	69.36%
OATP1B1 inhibitior	+	0.9017	90.17%
OATP1B3 inhibitior	-	0.2744	27.44%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.7478	74.78%
P-glycoprotein inhibitior	-	0.8393	83.93%
P-glycoprotein substrate	-	0.8806	88.06%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	+	0.5853	58.53%
CYP2D6 substrate	-	0.9097	90.97%
CYP3A4 inhibition	-	0.7654	76.54%
CYP2C9 inhibition	+	0.5000	50.00%
CYP2C19 inhibition	-	0.8609	86.09%
CYP2D6 inhibition	-	0.8808	88.08%
CYP1A2 inhibition	+	0.7031	70.31%
CYP2C8 inhibition	+	0.5829	58.29%
CYP inhibitory promiscuity	+	0.6108	61.08%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9143	91.43%
Carcinogenicity (trinary)	Danger	0.4092	40.92%
Eye corrosion	-	0.9870	98.70%
Eye irritation	+	0.6131	61.31%
Skin irritation	-	0.7980	79.80%
Skin corrosion	-	0.9654	96.54%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3694	36.94%
Micronuclear	+	0.8400	84.00%
Hepatotoxicity	+	0.5195	51.95%
skin sensitisation	-	0.9213	92.13%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	-	0.6573	65.73%
Acute Oral Toxicity (c)	II	0.5362	53.62%
Estrogen receptor binding	+	0.7084	70.84%
Androgen receptor binding	+	0.6293	62.93%
Thyroid receptor binding	-	0.6993	69.93%
Glucocorticoid receptor binding	-	0.4742	47.42%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.6870	68.70%
Honey bee toxicity	-	0.8870	88.70%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9811	98.11%

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	97.50%	91.11%
CHEMBL3194	P02766	Transthyretin	91.51%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	91.20%	94.73%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	88.17%	94.42%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.98%	99.23%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	87.40%	81.11%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.89%	99.15%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.36%	94.00%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	83.29%	98.11%
CHEMBL2581	P07339	Cathepsin D	83.13%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.79%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.74%	86.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.12%	95.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.84%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.77%	95.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.45%	96.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.58%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 14803511
• LOTUS: LTS0060270
• wikiData: Q105111135