5-Methyl-3-(2-oxobutyl)oxolan-2-one

Details

• Internal ID: e2172927-038a-4d04-bd92-dcdbfde434a9
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Annonaceous acetogenins
• IUPAC Name: 5-methyl-3-(2-oxobutyl)oxolan-2-one
• SMILES (Canonical): CCC(=O)CC1CC(OC1=O)C
• SMILES (Isomeric): CCC(=O)CC1CC(OC1=O)C
• InChI: InChI=1S/C9H14O3/c1-3-8(10)5-7-4-6(2)12-9(7)11/h6-7H,3-5H2,1-2H3
• InChI Key: MNBHREHCARZYRR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₄O₃
• Molecular Weight: 170.21 g/mol
• Exact Mass: 170.094294304 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 1.31
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9931	99.31%
Caco-2	+	0.6565	65.65%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6757	67.57%
OATP2B1 inhibitior	-	0.8492	84.92%
OATP1B1 inhibitior	+	0.8913	89.13%
OATP1B3 inhibitior	+	0.9506	95.06%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9194	91.94%
P-glycoprotein inhibitior	-	0.9747	97.47%
P-glycoprotein substrate	-	0.8565	85.65%
CYP3A4 substrate	-	0.6054	60.54%
CYP2C9 substrate	+	0.6131	61.31%
CYP2D6 substrate	-	0.8577	85.77%
CYP3A4 inhibition	-	0.9447	94.47%
CYP2C9 inhibition	-	0.8872	88.72%
CYP2C19 inhibition	-	0.8344	83.44%
CYP2D6 inhibition	-	0.9495	94.95%
CYP1A2 inhibition	-	0.8338	83.38%
CYP2C8 inhibition	-	0.9665	96.65%
CYP inhibitory promiscuity	-	0.9341	93.41%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.6641	66.41%
Eye corrosion	-	0.7994	79.94%
Eye irritation	+	0.9030	90.30%
Skin irritation	+	0.5096	50.96%
Skin corrosion	-	0.7467	74.67%
Ames mutagenesis	-	0.5424	54.24%
Human Ether-a-go-go-Related Gene inhibition	-	0.6707	67.07%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	+	0.6625	66.25%
skin sensitisation	-	0.5620	56.20%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	-	0.8333	83.33%
Mitochondrial toxicity	-	0.8000	80.00%
Nephrotoxicity	+	0.5462	54.62%
Acute Oral Toxicity (c)	III	0.7697	76.97%
Estrogen receptor binding	-	0.8573	85.73%
Androgen receptor binding	-	0.5440	54.40%
Thyroid receptor binding	-	0.8507	85.07%
Glucocorticoid receptor binding	-	0.8330	83.30%
Aromatase binding	-	0.8960	89.60%
PPAR gamma	-	0.8758	87.58%
Honey bee toxicity	-	0.9519	95.19%
Biodegradation	+	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.9378	93.78%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.95%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.31%	96.09%
CHEMBL2581	P07339	Cathepsin D	85.58%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.05%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.77%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.87%	95.56%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.39%	86.92%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.63%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 85662954
• LOTUS: LTS0274100
• wikiData: Q104171873