Furanone B

Details

• Internal ID: 3fb0e4de-edde-4e6e-bf10-6b6cfab2610b
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones
• IUPAC Name: (E)-3-(4-oxo-5-propan-2-ylidene-2-propylfuran-3-yl)prop-2-enoic acid
• SMILES (Canonical): CCCC1=C(C(=O)C(=C(C)C)O1)C=CC(=O)O
• SMILES (Isomeric): CCCC1=C(C(=O)C(=C(C)C)O1)/C=C/C(=O)O
• InChI: InChI=1S/C13H16O4/c1-4-5-10-9(6-7-11(14)15)12(16)13(17-10)8(2)3/h6-7H,4-5H2,1-3H3,(H,14,15)/b7-6+
• InChI Key: NPEVDKHQEYSYTP-VOTSOKGWSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₆O₄
• Molecular Weight: 236.26 g/mol
• Exact Mass: 236.10485899 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 2.57
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

• (2E)-3-(4-oxo-5-(Propan-2-ylidene)-2-propyl-4,5-dihydrofuran-3-yl)prop-2-enoate
• (2E)-3-[4-oxo-5-(Propan-2-ylidene)-2-propyl-4,5-dihydrofuran-3-yl]prop-2-enoate
• RefChem:141765
• (E)-3-(4-oxo-5-propan-2-ylidene-2-propylfuran-3-yl)prop-2-enoic acid
• CHEBI:204345
• (E)-3-(4-oxo-5-propan-2-ylidene-2-propyluran-3-yl)prop-2-enoic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9659	96.59%
Caco-2	+	0.7669	76.69%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7319	73.19%
OATP2B1 inhibitior	-	0.7202	72.02%
OATP1B1 inhibitior	+	0.9071	90.71%
OATP1B3 inhibitior	+	0.9398	93.98%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.9375	93.75%
P-glycoprotein inhibitior	-	0.9534	95.34%
P-glycoprotein substrate	-	0.9107	91.07%
CYP3A4 substrate	-	0.5837	58.37%
CYP2C9 substrate	+	0.6071	60.71%
CYP2D6 substrate	-	0.9013	90.13%
CYP3A4 inhibition	-	0.8436	84.36%
CYP2C9 inhibition	-	0.8197	81.97%
CYP2C19 inhibition	-	0.7459	74.59%
CYP2D6 inhibition	-	0.9156	91.56%
CYP1A2 inhibition	-	0.7753	77.53%
CYP2C8 inhibition	-	0.8863	88.63%
CYP inhibitory promiscuity	-	0.9100	91.00%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9043	90.43%
Carcinogenicity (trinary)	Non-required	0.5235	52.35%
Eye corrosion	-	0.9390	93.90%
Eye irritation	+	0.9177	91.77%
Skin irritation	-	0.5810	58.10%
Skin corrosion	-	0.8887	88.87%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7238	72.38%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.5025	50.25%
skin sensitisation	-	0.7077	70.77%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	-	0.5667	56.67%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	+	0.7789	77.89%
Acute Oral Toxicity (c)	III	0.6094	60.94%
Estrogen receptor binding	+	0.6370	63.70%
Androgen receptor binding	-	0.7029	70.29%
Thyroid receptor binding	-	0.6685	66.85%
Glucocorticoid receptor binding	-	0.5831	58.31%
Aromatase binding	-	0.6390	63.90%
PPAR gamma	+	0.5301	53.01%
Honey bee toxicity	-	0.9374	93.74%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.7900	79.00%
Fish aquatic toxicity	+	0.8599	85.99%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	91.36%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.18%	99.23%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	86.44%	89.34%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.96%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.23%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	84.04%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.46%	89.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.13%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.08%	96.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139585176
• LOTUS: LTS0153123
• wikiData: Q77385265