(2S)-2-methyl-4-[(E)-tetradec-1-enyl]-2H-furan-5-one

Details

• Internal ID: 5fb57e27-0d1d-4310-aa6c-12dd1c0f8bb3
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• IUPAC Name: (2S)-2-methyl-4-[(E)-tetradec-1-enyl]-2H-furan-5-one
• SMILES (Canonical): CCCCCCCCCCCCC=CC1=CC(OC1=O)C
• SMILES (Isomeric): CCCCCCCCCCCC/C=C/C1=C[C@@H](OC1=O)C
• InChI: InChI=1S/C19H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16-17(2)21-19(18)20/h14-17H,3-13H2,1-2H3/b15-14+/t17-/m0/s1
• InChI Key: OWNIRRPVQFRFNQ-ZWKQNVPVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₂O₂
• Molecular Weight: 292.50 g/mol
• Exact Mass: 292.240230259 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 7.50
• Atomic LogP (AlogP): 5.73
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9972	99.72%
Caco-2	+	0.8412	84.12%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.4797	47.97%
OATP2B1 inhibitior	-	0.8579	85.79%
OATP1B1 inhibitior	+	0.7675	76.75%
OATP1B3 inhibitior	+	0.9451	94.51%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.6103	61.03%
P-glycoprotein inhibitior	-	0.6856	68.56%
P-glycoprotein substrate	-	0.8768	87.68%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.6247	62.47%
CYP2D6 substrate	-	0.8758	87.58%
CYP3A4 inhibition	-	0.7365	73.65%
CYP2C9 inhibition	-	0.8795	87.95%
CYP2C19 inhibition	-	0.6160	61.60%
CYP2D6 inhibition	-	0.8918	89.18%
CYP1A2 inhibition	+	0.6252	62.52%
CYP2C8 inhibition	-	0.8969	89.69%
CYP inhibitory promiscuity	+	0.5000	50.00%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.5695	56.95%
Eye corrosion	-	0.8547	85.47%
Eye irritation	+	0.7713	77.13%
Skin irritation	+	0.6343	63.43%
Skin corrosion	-	0.9521	95.21%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6965	69.65%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	-	0.5549	55.49%
skin sensitisation	+	0.6323	63.23%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	-	0.8333	83.33%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	+	0.5335	53.35%
Acute Oral Toxicity (c)	III	0.6978	69.78%
Estrogen receptor binding	-	0.6365	63.65%
Androgen receptor binding	-	0.7008	70.08%
Thyroid receptor binding	+	0.6809	68.09%
Glucocorticoid receptor binding	-	0.5186	51.86%
Aromatase binding	-	0.6871	68.71%
PPAR gamma	+	0.6230	62.30%
Honey bee toxicity	-	0.9561	95.61%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	+	0.7553	75.53%
Fish aquatic toxicity	+	0.9899	98.99%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL230	P35354	Cyclooxygenase-2	94.88%	89.63%
CHEMBL2581	P07339	Cathepsin D	93.82%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.09%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.21%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.28%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	89.07%	94.73%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	88.83%	92.08%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.92%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.81%	97.25%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	84.11%	85.94%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.03%	96.09%

Plants that contains it

• Lindera glauca

Cross-Links

• PubChem: 101274630
• LOTUS: LTS0096284
• wikiData: Q105202149