2-[5-(Furan-3-yl)-2-methylpent-2-enyl]-4-methylfuran

Details

• Internal ID: bdfc29d7-aba0-4a03-801e-d6e83cd73684
• Taxonomy: Organoheterocyclic compounds > Heteroaromatic compounds
• IUPAC Name: 2-[5-(furan-3-yl)-2-methylpent-2-enyl]-4-methylfuran
• SMILES (Canonical): CC1=COC(=C1)CC(=CCCC2=COC=C2)C
• SMILES (Isomeric): CC1=COC(=C1)CC(=CCCC2=COC=C2)C
• InChI: InChI=1S/C15H18O2/c1-12(8-15-9-13(2)10-17-15)4-3-5-14-6-7-16-11-14/h4,6-7,9-11H,3,5,8H2,1-2H3
• InChI Key: RLEJDNXLEULCOM-UHFFFAOYSA-N
• Popularity: 0 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: 4.20
• Atomic LogP (AlogP): 4.30
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9937	99.37%
Caco-2	+	0.8781	87.81%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Plasma membrane	0.3581	35.81%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7836	78.36%
OATP1B3 inhibitior	+	0.9405	94.05%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.6017	60.17%
P-glycoprotein inhibitior	-	0.9214	92.14%
P-glycoprotein substrate	-	0.8462	84.62%
CYP3A4 substrate	-	0.5150	51.50%
CYP2C9 substrate	-	0.8037	80.37%
CYP2D6 substrate	-	0.6885	68.85%
CYP3A4 inhibition	-	0.8240	82.40%
CYP2C9 inhibition	-	0.8248	82.48%
CYP2C19 inhibition	-	0.6610	66.10%
CYP2D6 inhibition	-	0.8745	87.45%
CYP1A2 inhibition	+	0.5979	59.79%
CYP2C8 inhibition	-	0.6161	61.61%
CYP inhibitory promiscuity	+	0.5132	51.32%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7800	78.00%
Carcinogenicity (trinary)	Non-required	0.4647	46.47%
Eye corrosion	-	0.8910	89.10%
Eye irritation	-	0.5756	57.56%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.9413	94.13%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7826	78.26%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	+	0.6533	65.33%
skin sensitisation	+	0.5767	57.67%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	-	0.7500	75.00%
Nephrotoxicity	-	0.7085	70.85%
Acute Oral Toxicity (c)	III	0.8237	82.37%
Estrogen receptor binding	-	0.4935	49.35%
Androgen receptor binding	+	0.5591	55.91%
Thyroid receptor binding	-	0.7077	70.77%
Glucocorticoid receptor binding	-	0.4823	48.23%
Aromatase binding	-	0.6698	66.98%
PPAR gamma	+	0.7042	70.42%
Honey bee toxicity	-	0.9158	91.58%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.5832	58.32%
Fish aquatic toxicity	+	0.9576	95.76%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.64%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	94.15%	94.73%
CHEMBL2581	P07339	Cathepsin D	91.50%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.85%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.53%	99.17%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	85.85%	93.65%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.76%	94.45%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	82.15%	92.08%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.46%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.02%	89.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.95%	93.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	80.93%	94.80%

Plants that contains it

• Ursinia abrotanifolia
• Ursinia anethoides
• Ursinia nana
• Ursinia saxatilis

Cross-Links

• PubChem: 85786007
• LOTUS: LTS0248191
• wikiData: Q105239898