3-[(3E,6S,7E)-11-(furan-3-yl)-6-methoxy-4,8-dimethylundeca-3,7-dienyl]furan

Details

• Internal ID: ba684ac8-ef9e-43b5-8021-2ebc3b1cda4d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids
• IUPAC Name: 3-[(3E,6S,7E)-11-(furan-3-yl)-6-methoxy-4,8-dimethylundeca-3,7-dienyl]furan
• SMILES (Canonical): CC(=CC(CC(=CCCC1=COC=C1)C)OC)CCCC2=COC=C2
• SMILES (Isomeric): C/C(=C\[C@H](C/C(=C/CCC1=COC=C1)/C)OC)/CCCC2=COC=C2
• InChI: InChI=1S/C22H30O3/c1-18(6-4-8-20-10-12-24-16-20)14-22(23-3)15-19(2)7-5-9-21-11-13-25-17-21/h6,10-13,15-17,22H,4-5,7-9,14H2,1-3H3/b18-6+,19-15+/t22-/m0/s1
• InChI Key: ASJBULIYJCSZNV-RXXPWKEUSA-N
• Popularity: 1 reference 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: 5.90
• 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	+	0.9922	99.22%
Caco-2	+	0.7492	74.92%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.5129	51.29%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7356	73.56%
OATP1B3 inhibitior	+	0.9402	94.02%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.8966	89.66%
P-glycoprotein inhibitior	+	0.8413	84.13%
P-glycoprotein substrate	-	0.6360	63.60%
CYP3A4 substrate	+	0.5790	57.90%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7074	70.74%
CYP3A4 inhibition	-	0.7823	78.23%
CYP2C9 inhibition	-	0.8079	80.79%
CYP2C19 inhibition	-	0.6894	68.94%
CYP2D6 inhibition	-	0.8808	88.08%
CYP1A2 inhibition	-	0.5678	56.78%
CYP2C8 inhibition	+	0.6538	65.38%
CYP inhibitory promiscuity	+	0.5289	52.89%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7628	76.28%
Carcinogenicity (trinary)	Non-required	0.5602	56.02%
Eye corrosion	-	0.9612	96.12%
Eye irritation	-	0.8772	87.72%
Skin irritation	-	0.6994	69.94%
Skin corrosion	-	0.9770	97.70%
Ames mutagenesis	-	0.6337	63.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.9268	92.68%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	+	0.5535	55.35%
skin sensitisation	-	0.6400	64.00%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	-	0.7375	73.75%
Nephrotoxicity	+	0.5567	55.67%
Acute Oral Toxicity (c)	III	0.7027	70.27%
Estrogen receptor binding	+	0.5650	56.50%
Androgen receptor binding	-	0.5895	58.95%
Thyroid receptor binding	+	0.5963	59.63%
Glucocorticoid receptor binding	+	0.5682	56.82%
Aromatase binding	-	0.5218	52.18%
PPAR gamma	+	0.6431	64.31%
Honey bee toxicity	-	0.8307	83.07%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5832	58.32%
Fish aquatic toxicity	+	0.9603	96.03%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.05%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.95%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.51%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.86%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.21%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	91.06%	94.73%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	87.58%	92.08%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.47%	86.33%
CHEMBL2039	P27338	Monoamine oxidase B	82.07%	92.51%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.03%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163189712
• LOTUS: LTS0122559
• wikiData: Q104917874