3-methyl-2-[(Z)-3-methyl-4-(4-methylfuran-2-yl)but-3-enyl]furan

Details

• Internal ID: 8744eebe-bed0-4b41-968f-2d7446098da2
• Taxonomy: Organoheterocyclic compounds > Heteroaromatic compounds
• IUPAC Name: 3-methyl-2-[(Z)-3-methyl-4-(4-methylfuran-2-yl)but-3-enyl]furan
• InChI: InChI=1S/C15H18O2/c1-11(8-14-9-12(2)10-17-14)4-5-15-13(3)6-7-16-15/h6-10H,4-5H2,1-3H3/b11-8-
• InChI Key: JWJBJAOOTXODRM-FLIBITNWSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₂
• Molecular Weight: 230.30 g/mol
• Exact Mass: 230.130679813 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 4.30
• Atomic LogP (AlogP): 4.53
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9939	99.39%
Caco-2	+	0.8734	87.34%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Nucleus	0.3617	36.17%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8662	86.62%
OATP1B3 inhibitior	+	0.9378	93.78%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.6850	68.50%
P-glycoprotein inhibitior	-	0.9139	91.39%
P-glycoprotein substrate	-	0.7621	76.21%
CYP3A4 substrate	-	0.5582	55.82%
CYP2C9 substrate	-	0.8037	80.37%
CYP2D6 substrate	-	0.7214	72.14%
CYP3A4 inhibition	-	0.8973	89.73%
CYP2C9 inhibition	-	0.7773	77.73%
CYP2C19 inhibition	-	0.5605	56.05%
CYP2D6 inhibition	-	0.8787	87.87%
CYP1A2 inhibition	+	0.6697	66.97%
CYP2C8 inhibition	+	0.5508	55.08%
CYP inhibitory promiscuity	+	0.7078	70.78%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7300	73.00%
Carcinogenicity (trinary)	Non-required	0.3837	38.37%
Eye corrosion	-	0.9564	95.64%
Eye irritation	-	0.6359	63.59%
Skin irritation	+	0.5086	50.86%
Skin corrosion	-	0.9196	91.96%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6924	69.24%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	+	0.7375	73.75%
skin sensitisation	+	0.6510	65.10%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	-	0.6371	63.71%
Acute Oral Toxicity (c)	III	0.6993	69.93%
Estrogen receptor binding	-	0.5269	52.69%
Androgen receptor binding	+	0.5894	58.94%
Thyroid receptor binding	-	0.6440	64.40%
Glucocorticoid receptor binding	+	0.5869	58.69%
Aromatase binding	+	0.5960	59.60%
PPAR gamma	+	0.5442	54.42%
Honey bee toxicity	-	0.9417	94.17%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.8933	89.33%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3401	O75469	Pregnane X receptor	95.33%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.28%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.16%	98.95%
CHEMBL2039	P27338	Monoamine oxidase B	90.38%	92.51%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.91%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.86%	86.33%
CHEMBL4208	P20618	Proteasome component C5	87.68%	90.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.52%	89.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	81.51%	94.80%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.47%	96.09%
CHEMBL3492	P49721	Proteasome Macropain subunit	81.02%	90.24%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.53%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21606085
• LOTUS: LTS0147878
• wikiData: Q105136183