(2R)-5-methyl-2-octylfuran-3-one

Details

• Internal ID: bd007f31-89b3-4d7e-b022-2cfca356f536
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones
• IUPAC Name: (2R)-5-methyl-2-octylfuran-3-one
• SMILES (Canonical): CCCCCCCCC1C(=O)C=C(O1)C
• SMILES (Isomeric): CCCCCCCC[C@@H]1C(=O)C=C(O1)C
• InChI: InChI=1S/C13H22O2/c1-3-4-5-6-7-8-9-13-12(14)10-11(2)15-13/h10,13H,3-9H2,1-2H3/t13-/m1/s1
• InChI Key: ZLLDSWALGJWTSW-CYBMUJFWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₂O₂
• Molecular Weight: 210.31 g/mol
• Exact Mass: 210.161979940 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 4.40
• Atomic LogP (AlogP): 3.61
• H-Bond Acceptor: 2
• 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	+	0.9969	99.69%
Caco-2	+	0.8840	88.40%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.4470	44.70%
OATP2B1 inhibitior	-	0.8429	84.29%
OATP1B1 inhibitior	+	0.8590	85.90%
OATP1B3 inhibitior	+	0.9520	95.20%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.7403	74.03%
P-glycoprotein inhibitior	-	0.9404	94.04%
P-glycoprotein substrate	-	0.8262	82.62%
CYP3A4 substrate	-	0.5912	59.12%
CYP2C9 substrate	-	0.7929	79.29%
CYP2D6 substrate	-	0.8645	86.45%
CYP3A4 inhibition	-	0.8896	88.96%
CYP2C9 inhibition	-	0.9200	92.00%
CYP2C19 inhibition	-	0.6621	66.21%
CYP2D6 inhibition	-	0.9227	92.27%
CYP1A2 inhibition	+	0.5521	55.21%
CYP2C8 inhibition	-	0.9084	90.84%
CYP inhibitory promiscuity	-	0.6689	66.89%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.5805	58.05%
Eye corrosion	-	0.8454	84.54%
Eye irritation	+	0.6749	67.49%
Skin irritation	+	0.6935	69.35%
Skin corrosion	-	0.9285	92.85%
Ames mutagenesis	-	0.9000	90.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4042	40.42%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	+	0.5619	56.19%
skin sensitisation	+	0.4897	48.97%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	-	0.7667	76.67%
Mitochondrial toxicity	-	0.8000	80.00%
Nephrotoxicity	+	0.5781	57.81%
Acute Oral Toxicity (c)	III	0.6570	65.70%
Estrogen receptor binding	-	0.6054	60.54%
Androgen receptor binding	-	0.5344	53.44%
Thyroid receptor binding	-	0.6418	64.18%
Glucocorticoid receptor binding	-	0.6279	62.79%
Aromatase binding	-	0.8514	85.14%
PPAR gamma	-	0.5638	56.38%
Honey bee toxicity	-	0.9763	97.63%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	+	0.8003	80.03%
Fish aquatic toxicity	+	0.9351	93.51%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL230	P35354	Cyclooxygenase-2	96.15%	89.63%
CHEMBL2581	P07339	Cathepsin D	93.24%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.91%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	87.35%	94.73%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	86.80%	85.94%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	86.62%	92.08%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	86.11%	94.80%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.91%	99.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.08%	97.25%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.03%	99.23%
CHEMBL2996	Q05655	Protein kinase C delta	81.87%	97.79%

Plants that contains it

• Allium fistulosum

Cross-Links

• PubChem: 162966106
• LOTUS: LTS0223326
• wikiData: Q105378959