5,7-dimethoxy-3-(13-oxotetradecyl)-3H-2-benzofuran-1-one

Details

• Internal ID: 3a118596-5aad-46e1-90e7-6a9053dd7ada
• Taxonomy: Organoheterocyclic compounds > Benzofurans > Benzofuranones
• IUPAC Name: 5,7-dimethoxy-3-(13-oxotetradecyl)-3H-2-benzofuran-1-one
• InChI: InChI=1S/C24H36O5/c1-18(25)14-12-10-8-6-4-5-7-9-11-13-15-21-20-16-19(27-2)17-22(28-3)23(20)24(26)29-21/h16-17,21H,4-15H2,1-3H3
• InChI Key: MUKFFTYQWKJCKI-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₆O₅
• Molecular Weight: 404.50 g/mol
• Exact Mass: 404.25627424 g/mol
• Topological Polar Surface Area (TPSA): 61.80 Ų
• XlogP: 6.40
• Atomic LogP (AlogP): 6.19
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 15

Synonyms

• CHEMBL498363
• CJ-13,108

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9930	99.30%
Caco-2	+	0.6273	62.73%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.6926	69.26%
OATP2B1 inhibitior	-	0.8571	85.71%
OATP1B1 inhibitior	+	0.9062	90.62%
OATP1B3 inhibitior	+	0.9373	93.73%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.6349	63.49%
P-glycoprotein inhibitior	+	0.7724	77.24%
P-glycoprotein substrate	-	0.7760	77.60%
CYP3A4 substrate	+	0.5616	56.16%
CYP2C9 substrate	-	0.5853	58.53%
CYP2D6 substrate	-	0.8323	83.23%
CYP3A4 inhibition	-	0.8238	82.38%
CYP2C9 inhibition	-	0.7940	79.40%
CYP2C19 inhibition	-	0.5992	59.92%
CYP2D6 inhibition	-	0.9193	91.93%
CYP1A2 inhibition	+	0.6783	67.83%
CYP2C8 inhibition	+	0.4471	44.71%
CYP inhibitory promiscuity	-	0.8007	80.07%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.7249	72.49%
Eye corrosion	-	0.9696	96.96%
Eye irritation	-	0.8285	82.85%
Skin irritation	-	0.8543	85.43%
Skin corrosion	-	0.9527	95.27%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7054	70.54%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	+	0.5927	59.27%
skin sensitisation	-	0.8784	87.84%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	+	0.4943	49.43%
Acute Oral Toxicity (c)	III	0.5050	50.50%
Estrogen receptor binding	-	0.5000	50.00%
Androgen receptor binding	+	0.5379	53.79%
Thyroid receptor binding	-	0.4892	48.92%
Glucocorticoid receptor binding	+	0.6245	62.45%
Aromatase binding	-	0.5845	58.45%
PPAR gamma	+	0.6764	67.64%
Honey bee toxicity	-	0.9189	91.89%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.5724	57.24%
Fish aquatic toxicity	+	0.9861	98.61%

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	98.72%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.48%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	97.46%	99.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.59%	85.14%
CHEMBL2581	P07339	Cathepsin D	92.48%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.02%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.20%	86.33%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.69%	92.62%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.32%	94.45%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.04%	91.07%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.78%	95.89%
CHEMBL2535	P11166	Glucose transporter	81.73%	98.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.64%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.54%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 9865942
• LOTUS: LTS0025214
• wikiData: Q75057286