(E)-9-(3-Furanyl)-2,6-dimethyl-2,6-nonadien-4-one

Details

• Internal ID: 0af6663b-412c-4c34-8d52-95d50615ab38
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids
• IUPAC Name: (6E)-9-(furan-3-yl)-2,6-dimethylnona-2,6-dien-4-one
• SMILES (Canonical): CC(=CC(=O)CC(=CCCC1=COC=C1)C)C
• SMILES (Isomeric): CC(=CC(=O)C/C(=C/CCC1=COC=C1)/C)C
• InChI: InChI=1S/C15H20O2/c1-12(2)9-15(16)10-13(3)5-4-6-14-7-8-17-11-14/h5,7-9,11H,4,6,10H2,1-3H3/b13-5+
• InChI Key: UFGQHNWFUWHNSS-WLRTZDKTSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₂
• Molecular Weight: 232.32 g/mol
• Exact Mass: 232.146329876 g/mol
• Topological Polar Surface Area (TPSA): 30.20 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 4.08
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

• 2,6-Nonadien-4-one, 9-(3-furanyl)-2,6-dimethyl-, (E)-
• 53098-76-3
• (6E)-9-(furan-3-yl)-2,6-dimethylnona-2,6-dien-4-one
• UFGQHNWFUWHNSS-WLRTZDKTSA-N
• DTXSID901228303
• (6E)-9-(3-Furyl)-2,6-dimethylnona-2,6-diene-4-one
• (6E)-9-(3-Furanyl)-2,6-dimethyl-2,6-nonadien-4-one
• (6E)-9-(3-Furyl)-2,6-dimethyl-2,6-nonadien-4-one #

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9960	99.60%
Caco-2	+	0.9313	93.13%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.3842	38.42%
OATP2B1 inhibitior	-	0.8592	85.92%
OATP1B1 inhibitior	+	0.8073	80.73%
OATP1B3 inhibitior	+	0.9356	93.56%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.5357	53.57%
P-glycoprotein inhibitior	-	0.9334	93.34%
P-glycoprotein substrate	-	0.7947	79.47%
CYP3A4 substrate	-	0.5062	50.62%
CYP2C9 substrate	-	0.7891	78.91%
CYP2D6 substrate	-	0.8447	84.47%
CYP3A4 inhibition	-	0.8238	82.38%
CYP2C9 inhibition	-	0.7270	72.70%
CYP2C19 inhibition	-	0.5323	53.23%
CYP2D6 inhibition	-	0.9021	90.21%
CYP1A2 inhibition	+	0.6096	60.96%
CYP2C8 inhibition	-	0.8204	82.04%
CYP inhibitory promiscuity	-	0.5122	51.22%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7800	78.00%
Carcinogenicity (trinary)	Non-required	0.5404	54.04%
Eye corrosion	-	0.8511	85.11%
Eye irritation	-	0.5083	50.83%
Skin irritation	+	0.5826	58.26%
Skin corrosion	-	0.9517	95.17%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4035	40.35%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	+	0.7302	73.02%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	-	0.5730	57.30%
Mitochondrial toxicity	-	0.7750	77.50%
Nephrotoxicity	+	0.4896	48.96%
Acute Oral Toxicity (c)	III	0.7947	79.47%
Estrogen receptor binding	-	0.5904	59.04%
Androgen receptor binding	-	0.6402	64.02%
Thyroid receptor binding	-	0.7493	74.93%
Glucocorticoid receptor binding	+	0.5400	54.00%
Aromatase binding	-	0.6037	60.37%
PPAR gamma	+	0.6622	66.22%
Honey bee toxicity	-	0.9322	93.22%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.9570	95.70%

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	93.97%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.90%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.25%	91.11%
CHEMBL2581	P07339	Cathepsin D	90.36%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.30%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.39%	96.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.73%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.58%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.53%	86.33%

Plants that contains it

• Artemisia gilvescens
• Datura stramonium
• Oenanthe fistulosa
• Ursinia abrotanifolia
• Ursinia nana
• Ursinia serrata

Cross-Links

• PubChem: 5367769
• NPASS: NPC26523
• LOTUS: LTS0089412
• wikiData: Q105271837