(4S)-1-(furan-3-yl)-4,8-dimethylnon-7-ene-1,6-dione

Details

• Internal ID: e96c7be0-0256-48d5-b9ec-122e6308c383
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids
• IUPAC Name: (4S)-1-(furan-3-yl)-4,8-dimethylnon-7-ene-1,6-dione
• InChI: InChI=1S/C15H20O3/c1-11(2)8-14(16)9-12(3)4-5-15(17)13-6-7-18-10-13/h6-8,10,12H,4-5,9H2,1-3H3/t12-/m0/s1
• InChI Key: TXLOBTVRMBXIAI-LBPRGKRZSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₃
• Molecular Weight: 248.32 g/mol
• Exact Mass: 248.14124450 g/mol
• Topological Polar Surface Area (TPSA): 47.30 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 3.80
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9918	99.18%
Caco-2	+	0.9035	90.35%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.5583	55.83%
OATP2B1 inhibitior	-	0.8572	85.72%
OATP1B1 inhibitior	+	0.8325	83.25%
OATP1B3 inhibitior	+	0.9471	94.71%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.5220	52.20%
P-glycoprotein inhibitior	-	0.9244	92.44%
P-glycoprotein substrate	-	0.8032	80.32%
CYP3A4 substrate	-	0.5459	54.59%
CYP2C9 substrate	-	0.5839	58.39%
CYP2D6 substrate	-	0.8543	85.43%
CYP3A4 inhibition	-	0.7465	74.65%
CYP2C9 inhibition	-	0.6098	60.98%
CYP2C19 inhibition	-	0.5839	58.39%
CYP2D6 inhibition	-	0.9057	90.57%
CYP1A2 inhibition	+	0.6126	61.26%
CYP2C8 inhibition	-	0.9093	90.93%
CYP inhibitory promiscuity	-	0.5524	55.24%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7800	78.00%
Carcinogenicity (trinary)	Non-required	0.5390	53.90%
Eye corrosion	-	0.8904	89.04%
Eye irritation	-	0.7415	74.15%
Skin irritation	+	0.5364	53.64%
Skin corrosion	-	0.9022	90.22%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6431	64.31%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	+	0.6181	61.81%
skin sensitisation	+	0.5000	50.00%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	-	0.5556	55.56%
Mitochondrial toxicity	-	0.7000	70.00%
Nephrotoxicity	+	0.5524	55.24%
Acute Oral Toxicity (c)	III	0.6034	60.34%
Estrogen receptor binding	-	0.7811	78.11%
Androgen receptor binding	-	0.6897	68.97%
Thyroid receptor binding	-	0.7729	77.29%
Glucocorticoid receptor binding	-	0.7619	76.19%
Aromatase binding	-	0.7785	77.85%
PPAR gamma	-	0.6611	66.11%
Honey bee toxicity	-	0.9217	92.17%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	+	0.9568	95.68%

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	92.58%	94.73%
CHEMBL221	P23219	Cyclooxygenase-1	91.75%	90.17%
CHEMBL2581	P07339	Cathepsin D	91.34%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.97%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.96%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.36%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.44%	89.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.93%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.30%	94.45%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	84.09%	83.10%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.18%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.04%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.66%	86.33%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.49%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 13969248
• LOTUS: LTS0017978
• wikiData: Q105266833