3-[(3E,6E,8R)-11-(furan-3-yl)-8-methoxy-4,8-dimethylundeca-3,6-dienyl]furan

Details

• Internal ID: ebe0fdcc-6735-4c05-a863-97eae4d3f038
• Taxonomy: Organoheterocyclic compounds > Heteroaromatic compounds
• IUPAC Name: 3-[(3E,6E,8R)-11-(furan-3-yl)-8-methoxy-4,8-dimethylundeca-3,6-dienyl]furan
• InChI: InChI=1S/C22H30O3/c1-19(7-4-9-20-11-15-24-17-20)8-5-13-22(2,23-3)14-6-10-21-12-16-25-18-21/h5,7,11-13,15-18H,4,6,8-10,14H2,1-3H3/b13-5+,19-7+/t22-/m0/s1
• InChI Key: QEOMOIGEWTZICK-CKLCTERLSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₀O₃
• Molecular Weight: 342.50 g/mol
• Exact Mass: 342.21949481 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 5.40
• Atomic LogP (AlogP): 6.13
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9898	98.98%
Caco-2	+	0.6777	67.77%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.5465	54.65%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	-	0.3244	32.44%
OATP1B3 inhibitior	+	0.9377	93.77%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	+	0.9483	94.83%
P-glycoprotein inhibitior	-	0.4536	45.36%
P-glycoprotein substrate	-	0.7190	71.90%
CYP3A4 substrate	+	0.5943	59.43%
CYP2C9 substrate	-	0.6023	60.23%
CYP2D6 substrate	-	0.7213	72.13%
CYP3A4 inhibition	-	0.7916	79.16%
CYP2C9 inhibition	-	0.7404	74.04%
CYP2C19 inhibition	-	0.6892	68.92%
CYP2D6 inhibition	-	0.9007	90.07%
CYP1A2 inhibition	-	0.6511	65.11%
CYP2C8 inhibition	+	0.5920	59.20%
CYP inhibitory promiscuity	-	0.5177	51.77%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7628	76.28%
Carcinogenicity (trinary)	Non-required	0.5336	53.36%
Eye corrosion	-	0.9701	97.01%
Eye irritation	-	0.8598	85.98%
Skin irritation	-	0.6988	69.88%
Skin corrosion	-	0.9766	97.66%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8902	89.02%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	-	0.6125	61.25%
skin sensitisation	-	0.5986	59.86%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	-	0.5333	53.33%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	-	0.5609	56.09%
Acute Oral Toxicity (c)	III	0.6060	60.60%
Estrogen receptor binding	+	0.7217	72.17%
Androgen receptor binding	-	0.6139	61.39%
Thyroid receptor binding	+	0.7465	74.65%
Glucocorticoid receptor binding	+	0.7130	71.30%
Aromatase binding	+	0.6824	68.24%
PPAR gamma	+	0.7077	70.77%
Honey bee toxicity	-	0.8752	87.52%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5532	55.32%
Fish aquatic toxicity	+	0.9586	95.86%

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	94.31%	94.73%
CHEMBL2581	P07339	Cathepsin D	93.85%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.71%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.74%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.21%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.92%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.81%	96.09%
CHEMBL3891	P07384	Calpain 1	80.12%	93.04%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163185925
• LOTUS: LTS0031648
• wikiData: Q105219326