2-methyl-4-[15-(3-tetradecyloxiran-2-yl)pentadecyl]-2H-furan-5-one

Details

• Internal ID: 77fba0f6-ef6e-48c5-8433-6a4add3146c8
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Annonaceous acetogenins
• IUPAC Name: 2-methyl-4-[15-(3-tetradecyloxiran-2-yl)pentadecyl]-2H-furan-5-one
• InChI: InChI=1S/C36H66O3/c1-3-4-5-6-7-8-9-14-17-20-23-26-29-34-35(39-34)30-27-24-21-18-15-12-10-11-13-16-19-22-25-28-33-31-32(2)38-36(33)37/h31-32,34-35H,3-30H2,1-2H3
• InChI Key: CTPWCGDJUAALGJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₆₆O₃
• Molecular Weight: 546.90 g/mol
• Exact Mass: 546.50119596 g/mol
• Topological Polar Surface Area (TPSA): 38.80 Ų
• XlogP: 15.10
• Atomic LogP (AlogP): 11.57
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 29

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9948	99.48%
Caco-2	-	0.7217	72.17%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.6544	65.44%
OATP2B1 inhibitior	+	0.5684	56.84%
OATP1B1 inhibitior	+	0.8440	84.40%
OATP1B3 inhibitior	+	0.9597	95.97%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	+	0.6000	60.00%
BSEP inhibitior	+	0.8618	86.18%
P-glycoprotein inhibitior	+	0.5971	59.71%
P-glycoprotein substrate	-	0.7957	79.57%
CYP3A4 substrate	+	0.5260	52.60%
CYP2C9 substrate	+	0.5858	58.58%
CYP2D6 substrate	-	0.8801	88.01%
CYP3A4 inhibition	-	0.6735	67.35%
CYP2C9 inhibition	-	0.8411	84.11%
CYP2C19 inhibition	-	0.7094	70.94%
CYP2D6 inhibition	-	0.8973	89.73%
CYP1A2 inhibition	+	0.5472	54.72%
CYP2C8 inhibition	-	0.8207	82.07%
CYP inhibitory promiscuity	-	0.7071	70.71%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6094	60.94%
Eye corrosion	-	0.9492	94.92%
Eye irritation	-	0.6445	64.45%
Skin irritation	+	0.4932	49.32%
Skin corrosion	-	0.9252	92.52%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4420	44.20%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	+	0.5801	58.01%
skin sensitisation	-	0.5680	56.80%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	-	0.7000	70.00%
Mitochondrial toxicity	-	0.7125	71.25%
Nephrotoxicity	+	0.7654	76.54%
Acute Oral Toxicity (c)	III	0.6490	64.90%
Estrogen receptor binding	+	0.6483	64.83%
Androgen receptor binding	-	0.5976	59.76%
Thyroid receptor binding	-	0.6384	63.84%
Glucocorticoid receptor binding	-	0.6087	60.87%
Aromatase binding	-	0.5898	58.98%
PPAR gamma	-	0.5482	54.82%
Honey bee toxicity	-	0.9387	93.87%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.7672	76.72%
Fish aquatic toxicity	+	0.9831	98.31%

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	94.84%	97.25%
CHEMBL2581	P07339	Cathepsin D	92.70%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	91.98%	94.73%
CHEMBL4040	P28482	MAP kinase ERK2	89.68%	83.82%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	89.39%	92.08%
CHEMBL2996	Q05655	Protein kinase C delta	89.26%	97.79%
CHEMBL230	P35354	Cyclooxygenase-2	88.40%	89.63%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.28%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.62%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.42%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.50%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.85%	99.17%

Plants that contains it

• Annona neoulei
• Annona squamosa

Cross-Links

• PubChem: 15927209
• LOTUS: LTS0172418
• wikiData: Q104969981