Elevafuranone

Details

• Internal ID: cfd286cf-463d-420b-8236-25e0ce881b09
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones
• IUPAC Name: 2-hexadecyl-5-(2-hydroxyethyl)-2-methylfuran-3-one
• InChI: InChI=1S/C23H42O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-23(2)22(25)20-21(26-23)17-19-24/h20,24H,3-19H2,1-2H3
• InChI Key: UKBAAKDRBGMWAJ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₄₂O₃
• Molecular Weight: 366.60 g/mol
• Exact Mass: 366.31339520 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 8.20
• Atomic LogP (AlogP): 6.48
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 17

Synonyms

• 2-hexadecyl-5-(2-hydroxyethyl)-2-methylfuran-3(2h)-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9937	99.37%
Caco-2	+	0.7040	70.40%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.6299	62.99%
OATP2B1 inhibitior	-	0.8523	85.23%
OATP1B1 inhibitior	+	0.8148	81.48%
OATP1B3 inhibitior	+	0.9617	96.17%
MATE1 inhibitior	-	0.6212	62.12%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	+	0.5828	58.28%
P-glycoprotein inhibitior	-	0.6833	68.33%
P-glycoprotein substrate	-	0.7218	72.18%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8657	86.57%
CYP3A4 inhibition	-	0.8114	81.14%
CYP2C9 inhibition	-	0.8827	88.27%
CYP2C19 inhibition	-	0.8780	87.80%
CYP2D6 inhibition	-	0.9286	92.86%
CYP1A2 inhibition	-	0.7652	76.52%
CYP2C8 inhibition	-	0.7316	73.16%
CYP inhibitory promiscuity	-	0.9084	90.84%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6210	62.10%
Eye corrosion	-	0.9750	97.50%
Eye irritation	+	0.6248	62.48%
Skin irritation	+	0.5270	52.70%
Skin corrosion	-	0.9397	93.97%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5584	55.84%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	+	0.5205	52.05%
skin sensitisation	-	0.7729	77.29%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	-	0.6333	63.33%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	+	0.7837	78.37%
Acute Oral Toxicity (c)	III	0.7122	71.22%
Estrogen receptor binding	-	0.4932	49.32%
Androgen receptor binding	+	0.5616	56.16%
Thyroid receptor binding	+	0.6494	64.94%
Glucocorticoid receptor binding	+	0.5871	58.71%
Aromatase binding	-	0.6190	61.90%
PPAR gamma	+	0.5976	59.76%
Honey bee toxicity	-	0.9764	97.64%
Biodegradation	+	0.6750	67.50%
Crustacea aquatic toxicity	+	0.6622	66.22%
Fish aquatic toxicity	+	0.7954	79.54%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.83%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.11%	91.11%
CHEMBL230	P35354	Cyclooxygenase-2	92.71%	89.63%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.22%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.75%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.10%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.03%	95.56%
CHEMBL299	P17252	Protein kinase C alpha	86.50%	98.03%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.20%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	85.12%	94.73%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	83.54%	92.08%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	83.20%	92.86%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	82.88%	85.94%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.68%	100.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	80.53%	97.29%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 129882674
• LOTUS: LTS0073319
• wikiData: Q75057926