(2R)-4-[(1E)-dodeca-1,11-dienyl]-2-methyl-2H-furan-5-one

Details

• Internal ID: 67c474ee-bb3d-4a49-bb2c-f39537ba7224
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• IUPAC Name: (2R)-4-[(1E)-dodeca-1,11-dienyl]-2-methyl-2H-furan-5-one
• SMILES (Canonical): CC1C=C(C(=O)O1)C=CCCCCCCCCC=C
• SMILES (Isomeric): C[C@@H]1C=C(C(=O)O1)/C=C/CCCCCCCCC=C
• InChI: InChI=1S/C17H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14-15(2)19-17(16)18/h3,12-15H,1,4-11H2,2H3/b13-12+/t15-/m1/s1
• InChI Key: OOSLHKAKZTXLFK-RDRICISKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₆O₂
• Molecular Weight: 262.40 g/mol
• Exact Mass: 262.193280068 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 5.90
• Atomic LogP (AlogP): 4.72
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9952	99.52%
Caco-2	+	0.6662	66.62%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6008	60.08%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8402	84.02%
OATP1B3 inhibitior	+	0.9347	93.47%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.7644	76.44%
P-glycoprotein inhibitior	-	0.8308	83.08%
P-glycoprotein substrate	-	0.8993	89.93%
CYP3A4 substrate	+	0.5412	54.12%
CYP2C9 substrate	-	0.6247	62.47%
CYP2D6 substrate	-	0.8758	87.58%
CYP3A4 inhibition	-	0.8660	86.60%
CYP2C9 inhibition	-	0.8921	89.21%
CYP2C19 inhibition	-	0.6231	62.31%
CYP2D6 inhibition	-	0.9371	93.71%
CYP1A2 inhibition	-	0.5903	59.03%
CYP2C8 inhibition	-	0.9051	90.51%
CYP inhibitory promiscuity	-	0.5606	56.06%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8428	84.28%
Carcinogenicity (trinary)	Non-required	0.5699	56.99%
Eye corrosion	+	0.5466	54.66%
Eye irritation	+	0.6973	69.73%
Skin irritation	-	0.6273	62.73%
Skin corrosion	-	0.9629	96.29%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7351	73.51%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	+	0.5681	56.81%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	-	0.6444	64.44%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	+	0.5841	58.41%
Acute Oral Toxicity (c)	III	0.8198	81.98%
Estrogen receptor binding	-	0.7066	70.66%
Androgen receptor binding	-	0.8108	81.08%
Thyroid receptor binding	+	0.5516	55.16%
Glucocorticoid receptor binding	-	0.5288	52.88%
Aromatase binding	-	0.6208	62.08%
PPAR gamma	+	0.5408	54.08%
Honey bee toxicity	-	0.8412	84.12%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9540	95.40%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.46%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.71%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.35%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	88.36%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.30%	99.17%
CHEMBL2581	P07339	Cathepsin D	87.26%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.17%	96.09%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.31%	89.34%

Plants that contains it

• Litsea japonica

Cross-Links

• PubChem: 14524508
• LOTUS: LTS0118336
• wikiData: Q105195572