Ficifuranone A

Details

• Internal ID: da21f55d-c63c-4d17-a80b-42874cd59529
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Heterocyclic fatty acids
• IUPAC Name: 4-(4-methyl-5-oxo-2H-furan-3-yl)butanoic acid
• SMILES (Canonical): CC1=C(COC1=O)CCCC(=O)O
• SMILES (Isomeric): CC1=C(COC1=O)CCCC(=O)O
• InChI: InChI=1S/C9H12O4/c1-6-7(5-13-9(6)12)3-2-4-8(10)11/h2-5H2,1H3,(H,10,11)
• InChI Key: QFWGZKOYLFAYDY-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₂O₄
• Molecular Weight: 184.19 g/mol
• Exact Mass: 184.07355886 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 0.30
• Atomic LogP (AlogP): 1.11
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9697	96.97%
Caco-2	+	0.5954	59.54%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Mitochondria	0.8214	82.14%
OATP2B1 inhibitior	-	0.8461	84.61%
OATP1B1 inhibitior	+	0.9477	94.77%
OATP1B3 inhibitior	+	0.9572	95.72%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.5320	53.20%
BSEP inhibitior	-	0.9529	95.29%
P-glycoprotein inhibitior	-	0.9877	98.77%
P-glycoprotein substrate	-	0.9228	92.28%
CYP3A4 substrate	-	0.5866	58.66%
CYP2C9 substrate	+	0.6048	60.48%
CYP2D6 substrate	-	0.9186	91.86%
CYP3A4 inhibition	-	0.9260	92.60%
CYP2C9 inhibition	-	0.9031	90.31%
CYP2C19 inhibition	-	0.8882	88.82%
CYP2D6 inhibition	-	0.9202	92.02%
CYP1A2 inhibition	-	0.8022	80.22%
CYP2C8 inhibition	-	0.9511	95.11%
CYP inhibitory promiscuity	-	0.9675	96.75%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9528	95.28%
Carcinogenicity (trinary)	Non-required	0.7368	73.68%
Eye corrosion	-	0.9471	94.71%
Eye irritation	+	0.8144	81.44%
Skin irritation	-	0.5163	51.63%
Skin corrosion	-	0.9281	92.81%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7617	76.17%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	+	0.6803	68.03%
skin sensitisation	-	0.8554	85.54%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.6681	66.81%
Acute Oral Toxicity (c)	III	0.6449	64.49%
Estrogen receptor binding	-	0.9386	93.86%
Androgen receptor binding	-	0.7983	79.83%
Thyroid receptor binding	-	0.8236	82.36%
Glucocorticoid receptor binding	-	0.8483	84.83%
Aromatase binding	-	0.8520	85.20%
PPAR gamma	-	0.7184	71.84%
Honey bee toxicity	-	0.9899	98.99%
Biodegradation	+	0.6750	67.50%
Crustacea aquatic toxicity	-	0.8600	86.00%
Fish aquatic toxicity	+	0.9678	96.78%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.07%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.87%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.37%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.49%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.28%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	82.14%	94.73%
CHEMBL4330	Q9NS75	Cysteinyl leukotriene receptor 2	81.81%	98.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.79%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.53%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584106
• LOTUS: LTS0182154
• wikiData: Q77279755