Capillofuranocarboxylate

Details

• Internal ID: 207a8239-6ca4-46ce-93ae-3a2270628dd2
• Taxonomy: Organoheterocyclic compounds > Furans > Furoic acid and derivatives > Furoic acid esters
• IUPAC Name: methyl 5-(5-acetyloxy-2-methyl-6-methylideneoct-7-enyl)furan-3-carboxylate
• InChI: InChI=1S/C18H24O5/c1-6-13(3)17(23-14(4)19)8-7-12(2)9-16-10-15(11-22-16)18(20)21-5/h6,10-12,17H,1,3,7-9H2,2,4-5H3
• InChI Key: KTRKFDOCOXLEHG-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₄O₅
• Molecular Weight: 320.40 g/mol
• Exact Mass: 320.16237386 g/mol
• Topological Polar Surface Area (TPSA): 65.70 Ų
• XlogP: 4.20
• Atomic LogP (AlogP): 3.70
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 9

Synonyms

• CHEMBL1097591

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9779	97.79%
Caco-2	-	0.5145	51.45%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.5988	59.88%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8658	86.58%
OATP1B3 inhibitior	+	0.9100	91.00%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.7945	79.45%
P-glycoprotein inhibitior	-	0.5250	52.50%
P-glycoprotein substrate	-	0.6598	65.98%
CYP3A4 substrate	+	0.5689	56.89%
CYP2C9 substrate	+	0.8027	80.27%
CYP2D6 substrate	-	0.8742	87.42%
CYP3A4 inhibition	-	0.5134	51.34%
CYP2C9 inhibition	-	0.7379	73.79%
CYP2C19 inhibition	-	0.5975	59.75%
CYP2D6 inhibition	-	0.9137	91.37%
CYP1A2 inhibition	+	0.5205	52.05%
CYP2C8 inhibition	+	0.5157	51.57%
CYP inhibitory promiscuity	-	0.6148	61.48%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7628	76.28%
Carcinogenicity (trinary)	Non-required	0.6323	63.23%
Eye corrosion	-	0.9341	93.41%
Eye irritation	-	0.8972	89.72%
Skin irritation	-	0.6532	65.32%
Skin corrosion	-	0.9722	97.22%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7936	79.36%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	+	0.5282	52.82%
skin sensitisation	-	0.7796	77.96%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	-	0.7125	71.25%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.6031	60.31%
Estrogen receptor binding	-	0.5000	50.00%
Androgen receptor binding	-	0.5855	58.55%
Thyroid receptor binding	-	0.5392	53.92%
Glucocorticoid receptor binding	+	0.7594	75.94%
Aromatase binding	-	0.4862	48.62%
PPAR gamma	+	0.5456	54.56%
Honey bee toxicity	-	0.7454	74.54%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.9859	98.59%

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	94.50%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	91.83%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.72%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.73%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.26%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.94%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.07%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.42%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.56%	96.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	86.28%	89.50%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	85.86%	97.21%
CHEMBL340	P08684	Cytochrome P450 3A4	84.18%	91.19%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	84.17%	87.67%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.64%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 46210892
• LOTUS: LTS0200318
• wikiData: Q105145944