2-methyl-4-[12-[3-[2-(3-tetradecyloxiran-2-yl)ethyl]oxiran-2-yl]dodecyl]-2H-furan-5-one

Details

• Internal ID: ccc4bd64-6a59-4a01-a85e-9061b4c3fe0b
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Annonaceous acetogenins
• IUPAC Name: 2-methyl-4-[12-[3-[2-(3-tetradecyloxiran-2-yl)ethyl]oxiran-2-yl]dodecyl]-2H-furan-5-one
• SMILES (Canonical): CCCCCCCCCCCCCCC1C(O1)CCC2C(O2)CCCCCCCCCCCCC3=CC(OC3=O)C
• SMILES (Isomeric): CCCCCCCCCCCCCCC1C(O1)CCC2C(O2)CCCCCCCCCCCCC3=CC(OC3=O)C
• InChI: InChI=1S/C37H66O4/c1-3-4-5-6-7-8-9-10-14-17-20-23-26-33-35(40-33)28-29-36-34(41-36)27-24-21-18-15-12-11-13-16-19-22-25-32-30-31(2)39-37(32)38/h30-31,33-36H,3-29H2,1-2H3
• InChI Key: VSRQGFZOPBDXOA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₆₆O₄
• Molecular Weight: 574.90 g/mol
• Exact Mass: 574.49611058 g/mol
• Topological Polar Surface Area (TPSA): 51.40 Ų
• XlogP: 13.90
• Atomic LogP (AlogP): 10.95
• H-Bond Acceptor: 4
• 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	+	0.9898	98.98%
Caco-2	-	0.7291	72.91%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.6638	66.38%
OATP2B1 inhibitior	-	0.5726	57.26%
OATP1B1 inhibitior	+	0.8377	83.77%
OATP1B3 inhibitior	+	0.9589	95.89%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.8517	85.17%
P-glycoprotein inhibitior	+	0.6721	67.21%
P-glycoprotein substrate	-	0.7835	78.35%
CYP3A4 substrate	+	0.5342	53.42%
CYP2C9 substrate	+	0.5858	58.58%
CYP2D6 substrate	-	0.8801	88.01%
CYP3A4 inhibition	-	0.6707	67.07%
CYP2C9 inhibition	-	0.8388	83.88%
CYP2C19 inhibition	-	0.7132	71.32%
CYP2D6 inhibition	-	0.8855	88.55%
CYP1A2 inhibition	-	0.5097	50.97%
CYP2C8 inhibition	-	0.7996	79.96%
CYP inhibitory promiscuity	-	0.7422	74.22%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6268	62.68%
Eye corrosion	-	0.9621	96.21%
Eye irritation	-	0.7990	79.90%
Skin irritation	-	0.5258	52.58%
Skin corrosion	-	0.9359	93.59%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3768	37.68%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	+	0.5801	58.01%
skin sensitisation	-	0.6715	67.15%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	-	0.6556	65.56%
Mitochondrial toxicity	-	0.6750	67.50%
Nephrotoxicity	+	0.7764	77.64%
Acute Oral Toxicity (c)	III	0.6677	66.77%
Estrogen receptor binding	+	0.7085	70.85%
Androgen receptor binding	-	0.5157	51.57%
Thyroid receptor binding	-	0.6292	62.92%
Glucocorticoid receptor binding	-	0.4762	47.62%
Aromatase binding	-	0.5228	52.28%
PPAR gamma	-	0.5368	53.68%
Honey bee toxicity	-	0.9373	93.73%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	+	0.7672	76.72%
Fish aquatic toxicity	+	0.9866	98.66%

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	95.68%	97.25%
CHEMBL2581	P07339	Cathepsin D	92.66%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	91.98%	94.73%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	89.39%	92.08%
CHEMBL2996	Q05655	Protein kinase C delta	89.04%	97.79%
CHEMBL230	P35354	Cyclooxygenase-2	88.67%	89.63%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.49%	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%
CHEMBL4040	P28482	MAP kinase ERK2	84.52%	83.82%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.85%	99.17%

Plants that contains it

• Annona rensoniana
• Ophrypetalum odoratum

Cross-Links

• PubChem: 11801258
• LOTUS: LTS0047182
• wikiData: Q105292469