[(5S)-14-[(1S)-4,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-2-oxotetradecan-5-yl] acetate

Details

• Internal ID: 6d7db61a-78e0-42e0-ad4d-77c7b19ff6a4
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: [(5S)-14-[(1S)-4,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-2-oxotetradecan-5-yl] acetate
• InChI: InChI=1S/C26H38O7/c1-18(27)14-15-20(32-19(2)28)12-10-8-6-5-7-9-11-13-23-22-16-21(30-3)17-24(31-4)25(22)26(29)33-23/h16-17,20,23H,5-15H2,1-4H3/t20-,23-/m0/s1
• InChI Key: XAJJUQNPIDXCRZ-REWPJTCUSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₈O₇
• Molecular Weight: 462.60 g/mol
• Exact Mass: 462.26175355 g/mol
• Topological Polar Surface Area (TPSA): 88.10 Ų
• XlogP: 5.40
• Atomic LogP (AlogP): 5.73
• H-Bond Acceptor: 7
• H-Bond Donor: 0
• Rotatable Bonds: 16

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9930	99.30%
Caco-2	-	0.5551	55.51%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.8714	87.14%
Subcellular localzation	Mitochondria	0.6926	69.26%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8913	89.13%
OATP1B3 inhibitior	+	0.9373	93.73%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.6858	68.58%
P-glycoprotein inhibitior	+	0.8367	83.67%
P-glycoprotein substrate	-	0.6107	61.07%
CYP3A4 substrate	+	0.6454	64.54%
CYP2C9 substrate	+	0.6054	60.54%
CYP2D6 substrate	-	0.8452	84.52%
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	+	0.5152	51.52%
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	-	0.8850	88.50%
Skin irritation	-	0.8543	85.43%
Skin corrosion	-	0.9527	95.27%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7164	71.64%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	+	0.5032	50.32%
skin sensitisation	-	0.8784	87.84%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	+	0.5216	52.16%
Acute Oral Toxicity (c)	III	0.5050	50.50%
Estrogen receptor binding	+	0.6431	64.31%
Androgen receptor binding	+	0.5401	54.01%
Thyroid receptor binding	-	0.6001	60.01%
Glucocorticoid receptor binding	+	0.6374	63.74%
Aromatase binding	-	0.5437	54.37%
PPAR gamma	+	0.6667	66.67%
Honey bee toxicity	-	0.8346	83.46%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.6224	62.24%
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	98.21%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	97.71%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.94%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.87%	85.14%
CHEMBL2581	P07339	Cathepsin D	94.27%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.23%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.45%	86.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.88%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.39%	94.45%
CHEMBL4040	P28482	MAP kinase ERK2	86.80%	83.82%
CHEMBL340	P08684	Cytochrome P450 3A4	83.61%	91.19%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.53%	92.62%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.14%	89.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.72%	95.50%
CHEMBL3401	O75469	Pregnane X receptor	81.29%	94.73%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	80.03%	95.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162867788
• LOTUS: LTS0190459
• wikiData: Q105323955