(2S)-2-[(6R)-6-methyl-7-oxooctyl]-2H-furan-5-one

Details

• Internal ID: f249941d-3aa8-4142-b356-8b671189a2c7
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• IUPAC Name: (2S)-2-[(6R)-6-methyl-7-oxooctyl]-2H-furan-5-one
• InChI: InChI=1S/C13H20O3/c1-10(11(2)14)6-4-3-5-7-12-8-9-13(15)16-12/h8-10,12H,3-7H2,1-2H3/t10-,12+/m1/s1
• InChI Key: MSOHKYKACHEERC-PWSUYJOCSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₀O₃
• Molecular Weight: 224.30 g/mol
• Exact Mass: 224.14124450 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.64
• 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	+	0.9916	99.16%
Caco-2	+	0.7950	79.50%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.6811	68.11%
OATP2B1 inhibitior	-	0.8487	84.87%
OATP1B1 inhibitior	+	0.8892	88.92%
OATP1B3 inhibitior	+	0.9345	93.45%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	-	0.8528	85.28%
P-glycoprotein inhibitior	-	0.9260	92.60%
P-glycoprotein substrate	-	0.8002	80.02%
CYP3A4 substrate	-	0.5093	50.93%
CYP2C9 substrate	-	0.8242	82.42%
CYP2D6 substrate	-	0.9053	90.53%
CYP3A4 inhibition	-	0.8995	89.95%
CYP2C9 inhibition	-	0.9200	92.00%
CYP2C19 inhibition	-	0.8616	86.16%
CYP2D6 inhibition	-	0.9351	93.51%
CYP1A2 inhibition	-	0.7397	73.97%
CYP2C8 inhibition	-	0.9778	97.78%
CYP inhibitory promiscuity	-	0.9298	92.98%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9328	93.28%
Carcinogenicity (trinary)	Non-required	0.7292	72.92%
Eye corrosion	-	0.7178	71.78%
Eye irritation	-	0.4801	48.01%
Skin irritation	+	0.6024	60.24%
Skin corrosion	-	0.9074	90.74%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5490	54.90%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	+	0.6200	62.00%
skin sensitisation	-	0.6973	69.73%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	-	0.8333	83.33%
Mitochondrial toxicity	-	0.7750	77.50%
Nephrotoxicity	-	0.5976	59.76%
Acute Oral Toxicity (c)	III	0.8339	83.39%
Estrogen receptor binding	-	0.6986	69.86%
Androgen receptor binding	-	0.7366	73.66%
Thyroid receptor binding	-	0.6609	66.09%
Glucocorticoid receptor binding	+	0.5733	57.33%
Aromatase binding	-	0.8793	87.93%
PPAR gamma	-	0.6264	62.64%
Honey bee toxicity	-	0.9577	95.77%
Biodegradation	+	0.6250	62.50%
Crustacea aquatic toxicity	-	0.6438	64.38%
Fish aquatic toxicity	+	0.9622	96.22%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.47%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.62%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.87%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	89.79%	83.82%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.00%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.04%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	86.01%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.77%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.84%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.47%	95.56%
CHEMBL5103	Q969S8	Histone deacetylase 10	83.31%	90.08%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	82.29%	89.67%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.93%	93.56%
CHEMBL340	P08684	Cytochrome P450 3A4	80.54%	91.19%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 25053250
• LOTUS: LTS0196240
• wikiData: Q105171307