2-methyl-4-[8-[3-(3-octadecyloxiran-2-yl)oxiran-2-yl]octyl]-2H-furan-5-one

Details

• Internal ID: 581c4e74-fa72-4408-ade2-2e79154e397c
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Annonaceous acetogenins
• IUPAC Name: 2-methyl-4-[8-[3-(3-octadecyloxiran-2-yl)oxiran-2-yl]octyl]-2H-furan-5-one
• InChI: InChI=1S/C35H62O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26-31-33(38-31)34-32(39-34)27-24-21-18-17-19-22-25-30-28-29(2)37-35(30)36/h28-29,31-34H,3-27H2,1-2H3
• InChI Key: LKMWLQSVCURUMC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₆₂O₄
• Molecular Weight: 546.90 g/mol
• Exact Mass: 546.46481045 g/mol
• Topological Polar Surface Area (TPSA): 51.40 Ų
• XlogP: 13.20
• Atomic LogP (AlogP): 10.17
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 27

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9876	98.76%
Caco-2	-	0.7519	75.19%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.6784	67.84%
OATP2B1 inhibitior	-	0.5730	57.30%
OATP1B1 inhibitior	+	0.8570	85.70%
OATP1B3 inhibitior	+	0.9510	95.10%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.7985	79.85%
P-glycoprotein inhibitior	+	0.6207	62.07%
P-glycoprotein substrate	-	0.7593	75.93%
CYP3A4 substrate	+	0.5460	54.60%
CYP2C9 substrate	+	0.5858	58.58%
CYP2D6 substrate	-	0.8801	88.01%
CYP3A4 inhibition	-	0.7506	75.06%
CYP2C9 inhibition	-	0.8225	82.25%
CYP2C19 inhibition	-	0.6800	68.00%
CYP2D6 inhibition	-	0.9052	90.52%
CYP1A2 inhibition	-	0.5198	51.98%
CYP2C8 inhibition	-	0.7773	77.73%
CYP inhibitory promiscuity	-	0.6856	68.56%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6014	60.14%
Eye corrosion	-	0.9667	96.67%
Eye irritation	-	0.7713	77.13%
Skin irritation	-	0.5363	53.63%
Skin corrosion	-	0.9294	92.94%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3843	38.43%
Micronuclear	-	0.7100	71.00%
Hepatotoxicity	+	0.5676	56.76%
skin sensitisation	-	0.7852	78.52%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	-	0.6444	64.44%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	+	0.7707	77.07%
Acute Oral Toxicity (c)	III	0.5372	53.72%
Estrogen receptor binding	+	0.6601	66.01%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	-	0.7069	70.69%
Glucocorticoid receptor binding	-	0.6384	63.84%
Aromatase binding	-	0.5654	56.54%
PPAR gamma	-	0.4884	48.84%
Honey bee toxicity	-	0.9356	93.56%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	+	0.7372	73.72%
Fish aquatic toxicity	+	0.9843	98.43%

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	94.53%	97.25%
CHEMBL2581	P07339	Cathepsin D	94.07%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	90.48%	83.82%
CHEMBL3401	O75469	Pregnane X receptor	90.03%	94.73%
CHEMBL2996	Q05655	Protein kinase C delta	89.28%	97.79%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	89.21%	92.08%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.13%	86.33%
CHEMBL230	P35354	Cyclooxygenase-2	88.03%	89.63%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.89%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.00%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.77%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.44%	99.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.71%	99.23%

Plants that contains it

• Annona montana

Cross-Links

• PubChem: 10076155
• LOTUS: LTS0154694
• wikiData: Q105153155