Ficifuranone B

Details

• Internal ID: 70f6fe25-3736-4caf-82ef-d518b3a93937
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• IUPAC Name: 3-(4-methyl-5-oxo-2H-furan-3-yl)propanoic acid
• InChI: InChI=1S/C8H10O4/c1-5-6(2-3-7(9)10)4-12-8(5)11/h2-4H2,1H3,(H,9,10)
• InChI Key: BNBWJJUDIYUSFU-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₀O₄
• Molecular Weight: 170.16 g/mol
• Exact Mass: 170.05790880 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: -0.10
• Atomic LogP (AlogP): 0.72
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9804	98.04%
Caco-2	+	0.6031	60.31%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Mitochondria	0.7918	79.18%
OATP2B1 inhibitior	-	0.8504	85.04%
OATP1B1 inhibitior	+	0.9462	94.62%
OATP1B3 inhibitior	+	0.9585	95.85%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6320	63.20%
BSEP inhibitior	-	0.9601	96.01%
P-glycoprotein inhibitior	-	0.9865	98.65%
P-glycoprotein substrate	-	0.9571	95.71%
CYP3A4 substrate	-	0.6235	62.35%
CYP2C9 substrate	+	0.6048	60.48%
CYP2D6 substrate	-	0.9186	91.86%
CYP3A4 inhibition	-	0.9319	93.19%
CYP2C9 inhibition	-	0.9083	90.83%
CYP2C19 inhibition	-	0.9148	91.48%
CYP2D6 inhibition	-	0.9168	91.68%
CYP1A2 inhibition	-	0.7870	78.70%
CYP2C8 inhibition	-	0.9763	97.63%
CYP inhibitory promiscuity	-	0.9661	96.61%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9428	94.28%
Carcinogenicity (trinary)	Non-required	0.7044	70.44%
Eye corrosion	-	0.9228	92.28%
Eye irritation	+	0.9692	96.92%
Skin irritation	+	0.5469	54.69%
Skin corrosion	-	0.8602	86.02%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6603	66.03%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	+	0.7803	78.03%
skin sensitisation	-	0.8399	83.99%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	-	0.5778	57.78%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	-	0.6537	65.37%
Acute Oral Toxicity (c)	III	0.7178	71.78%
Estrogen receptor binding	-	0.9058	90.58%
Androgen receptor binding	-	0.7792	77.92%
Thyroid receptor binding	-	0.8453	84.53%
Glucocorticoid receptor binding	-	0.8993	89.93%
Aromatase binding	-	0.8317	83.17%
PPAR gamma	-	0.7077	70.77%
Honey bee toxicity	-	0.9900	99.00%
Biodegradation	+	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7500	75.00%
Fish aquatic toxicity	+	0.9276	92.76%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.06%	98.95%
CHEMBL230	P35354	Cyclooxygenase-2	87.81%	89.63%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.53%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.53%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.69%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.56%	99.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.55%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.75%	91.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139587081
• LOTUS: LTS0229781
• wikiData: Q77521138