Fukaneketoester A

Details

• Internal ID: 31760653-12fa-4ba8-b88c-0b94168bda9c
• Taxonomy: Benzenoids > Phenols > Benzenediols > Resorcinols
• IUPAC Name: butyl 2-(2,4-dihydroxyphenyl)-2-oxoacetate
• SMILES (Canonical): CCCCOC(=O)C(=O)C1=C(C=C(C=C1)O)O
• SMILES (Isomeric): CCCCOC(=O)C(=O)C1=C(C=C(C=C1)O)O
• InChI: InChI=1S/C12H14O5/c1-2-3-6-17-12(16)11(15)9-5-4-8(13)7-10(9)14/h4-5,7,13-14H,2-3,6H2,1H3
• InChI Key: OZPJJHQMIOVIKX-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₄O₅
• Molecular Weight: 238.24 g/mol
• Exact Mass: 238.08412354 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 1.62
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

• CHEMBL469921

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9502	95.02%
Caco-2	+	0.6991	69.91%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.8903	89.03%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9269	92.69%
OATP1B3 inhibitior	+	0.9277	92.77%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9126	91.26%
P-glycoprotein inhibitior	-	0.9695	96.95%
P-glycoprotein substrate	-	0.7707	77.07%
CYP3A4 substrate	-	0.5661	56.61%
CYP2C9 substrate	-	0.8064	80.64%
CYP2D6 substrate	-	0.8526	85.26%
CYP3A4 inhibition	-	0.8795	87.95%
CYP2C9 inhibition	-	0.5810	58.10%
CYP2C19 inhibition	-	0.6333	63.33%
CYP2D6 inhibition	-	0.8888	88.88%
CYP1A2 inhibition	+	0.5608	56.08%
CYP2C8 inhibition	+	0.6450	64.50%
CYP inhibitory promiscuity	-	0.8993	89.93%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7533	75.33%
Carcinogenicity (trinary)	Non-required	0.7294	72.94%
Eye corrosion	-	0.9794	97.94%
Eye irritation	+	0.9740	97.40%
Skin irritation	-	0.6673	66.73%
Skin corrosion	-	0.9292	92.92%
Ames mutagenesis	-	0.8800	88.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8201	82.01%
Micronuclear	-	0.8226	82.26%
Hepatotoxicity	-	0.6625	66.25%
skin sensitisation	+	0.5229	52.29%
Respiratory toxicity	-	0.8667	86.67%
Reproductive toxicity	-	0.5778	57.78%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	-	0.5829	58.29%
Acute Oral Toxicity (c)	III	0.8909	89.09%
Estrogen receptor binding	+	0.7522	75.22%
Androgen receptor binding	+	0.9183	91.83%
Thyroid receptor binding	-	0.5371	53.71%
Glucocorticoid receptor binding	-	0.5817	58.17%
Aromatase binding	-	0.5552	55.52%
PPAR gamma	+	0.7890	78.90%
Honey bee toxicity	-	0.9840	98.40%
Biodegradation	+	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9682	96.82%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.19%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.54%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.71%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.97%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.71%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	84.82%	94.73%
CHEMBL3891	P07384	Calpain 1	82.40%	93.04%
CHEMBL1929	P47989	Xanthine dehydrogenase	80.65%	96.12%
CHEMBL4208	P20618	Proteasome component C5	80.59%	90.00%

Plants that contains it

• Ferula fukanensis

Cross-Links

• PubChem: 11322356
• LOTUS: LTS0024498
• wikiData: Q105203988