2,4-Dimethyl-2-hydroxy-5-(1,3,5,7-tetramethylnonyl)-3(2H)furanone

Details

• Internal ID: 373682f9-85ea-49ae-8b53-20ac0ea2ef12
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones
• IUPAC Name: 2-hydroxy-2,4-dimethyl-5-(4,6,8-trimethyldecan-2-yl)furan-3-one
• SMILES (Canonical): CCC(C)CC(C)CC(C)CC(C)C1=C(C(=O)C(O1)(C)O)C
• SMILES (Isomeric): CCC(C)CC(C)CC(C)CC(C)C1=C(C(=O)C(O1)(C)O)C
• InChI: InChI=1S/C19H34O3/c1-8-12(2)9-13(3)10-14(4)11-15(5)17-16(6)18(20)19(7,21)22-17/h12-15,21H,8-11H2,1-7H3
• InChI Key: DVCQIWCKLKWXEA-UHFFFAOYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₄O₃
• Molecular Weight: 310.50 g/mol
• Exact Mass: 310.25079494 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 5.60
• Atomic LogP (AlogP): 4.69
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 8

Synonyms

• 147317-12-2
• AS 183
• 2,4-Dimethyl-2-hydroxy-5-(1,3,5,7-tetramethylnonyl)-3(2H)furanone
• 3(2H)-Furanone, 2-hydroxy-2,4-dimethyl-5-(1,3,5,7-tetramethylnonyl)-
• DTXSID30933094
• 2-hydroxy-2,4-dimethyl-5-(4,6,8-trimethyldecan-2-yl)furan-3-one
• 2-Hydroxy-2,4-dimethyl-5-(4,6,8-trimethyldecan-2-yl)furan-3(2H)-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9855	98.55%
Caco-2	+	0.7905	79.05%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Mitochondria	0.5364	53.64%
OATP2B1 inhibitior	-	0.8559	85.59%
OATP1B1 inhibitior	+	0.8816	88.16%
OATP1B3 inhibitior	+	0.9367	93.67%
MATE1 inhibitior	-	0.7000	70.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.7629	76.29%
P-glycoprotein inhibitior	-	0.7389	73.89%
P-glycoprotein substrate	-	0.8866	88.66%
CYP3A4 substrate	-	0.5354	53.54%
CYP2C9 substrate	-	0.7952	79.52%
CYP2D6 substrate	-	0.8573	85.73%
CYP3A4 inhibition	-	0.8439	84.39%
CYP2C9 inhibition	-	0.8310	83.10%
CYP2C19 inhibition	-	0.6983	69.83%
CYP2D6 inhibition	-	0.9444	94.44%
CYP1A2 inhibition	-	0.6380	63.80%
CYP2C8 inhibition	-	0.9004	90.04%
CYP inhibitory promiscuity	-	0.7495	74.95%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.5146	51.46%
Eye corrosion	-	0.9479	94.79%
Eye irritation	-	0.8543	85.43%
Skin irritation	+	0.5669	56.69%
Skin corrosion	-	0.9034	90.34%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6829	68.29%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	+	0.6324	63.24%
skin sensitisation	+	0.5078	50.78%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	-	0.7444	74.44%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	+	0.7143	71.43%
Acute Oral Toxicity (c)	III	0.6334	63.34%
Estrogen receptor binding	+	0.5866	58.66%
Androgen receptor binding	-	0.6063	60.63%
Thyroid receptor binding	+	0.7696	76.96%
Glucocorticoid receptor binding	+	0.6006	60.06%
Aromatase binding	+	0.5409	54.09%
PPAR gamma	-	0.5172	51.72%
Honey bee toxicity	-	0.9743	97.43%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.9708	97.08%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.61%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.66%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	87.14%	90.17%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.01%	96.47%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.42%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.21%	97.25%
CHEMBL3401	O75469	Pregnane X receptor	83.78%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.23%	94.45%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.46%	93.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21885710
• LOTUS: LTS0214340
• wikiData: Q77500964