(5S)-5-Methyl-3-[(S)-5-methylheptyl]-2(5H)-furanone

Details

• Internal ID: 4bed5bb2-2340-447b-b0e5-226d6c3a5184
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• IUPAC Name: (2S)-2-methyl-4-[(5S)-5-methylheptyl]-2H-furan-5-one
• SMILES (Canonical): CCC(C)CCCCC1=CC(OC1=O)C
• SMILES (Isomeric): CC[C@H](C)CCCCC1=C[C@@H](OC1=O)C
• InChI: InChI=1S/C13H22O2/c1-4-10(2)7-5-6-8-12-9-11(3)15-13(12)14/h9-11H,4-8H2,1-3H3/t10-,11-/m0/s1
• InChI Key: WNNWZLRNFSNZOJ-QWRGUYRKSA-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): 3.46
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 6

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	+	0.9408	94.08%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.4503	45.03%
OATP2B1 inhibitior	-	0.8453	84.53%
OATP1B1 inhibitior	+	0.8813	88.13%
OATP1B3 inhibitior	+	0.9452	94.52%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.8619	86.19%
P-glycoprotein inhibitior	-	0.9401	94.01%
P-glycoprotein substrate	-	0.7670	76.70%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.5814	58.14%
CYP2D6 substrate	-	0.8888	88.88%
CYP3A4 inhibition	-	0.6864	68.64%
CYP2C9 inhibition	-	0.8450	84.50%
CYP2C19 inhibition	-	0.5517	55.17%
CYP2D6 inhibition	-	0.8997	89.97%
CYP1A2 inhibition	+	0.6301	63.01%
CYP2C8 inhibition	-	0.9427	94.27%
CYP inhibitory promiscuity	-	0.5106	51.06%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.5675	56.75%
Eye corrosion	-	0.8992	89.92%
Eye irritation	+	0.6149	61.49%
Skin irritation	+	0.6190	61.90%
Skin corrosion	-	0.9615	96.15%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	+	0.7250	72.50%
skin sensitisation	+	0.5619	56.19%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	-	0.8222	82.22%
Mitochondrial toxicity	-	0.7000	70.00%
Nephrotoxicity	+	0.5670	56.70%
Acute Oral Toxicity (c)	III	0.6989	69.89%
Estrogen receptor binding	-	0.7245	72.45%
Androgen receptor binding	-	0.7950	79.50%
Thyroid receptor binding	-	0.5957	59.57%
Glucocorticoid receptor binding	-	0.6099	60.99%
Aromatase binding	-	0.5682	56.82%
PPAR gamma	-	0.7750	77.50%
Honey bee toxicity	-	0.9232	92.32%
Biodegradation	+	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9893	98.93%

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	95.19%	97.25%
CHEMBL2581	P07339	Cathepsin D	93.95%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	89.33%	94.73%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.95%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.79%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.56%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.49%	86.33%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.13%	93.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.34%	91.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 16089942
• LOTUS: LTS0108110
• wikiData: Q77492996