4-dodec-11-enyl-2-methyl-2H-furan-5-one

Details

• Internal ID: d8fb3751-2639-4457-949e-69cd6dc48b54
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Annonaceous acetogenins
• IUPAC Name: 4-dodec-11-enyl-2-methyl-2H-furan-5-one
• SMILES (Canonical): CC1C=C(C(=O)O1)CCCCCCCCCCC=C
• SMILES (Isomeric): CC1C=C(C(=O)O1)CCCCCCCCCCC=C
• InChI: InChI=1S/C17H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14-15(2)19-17(16)18/h3,14-15H,1,4-13H2,2H3
• InChI Key: BWPRZTNWIXWGLA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₈O₂
• Molecular Weight: 264.40 g/mol
• Exact Mass: 264.208930132 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 6.30
• Atomic LogP (AlogP): 4.95
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9941	99.41%
Caco-2	+	0.6086	60.86%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.5959	59.59%
OATP2B1 inhibitior	-	0.8529	85.29%
OATP1B1 inhibitior	+	0.8847	88.47%
OATP1B3 inhibitior	+	0.9217	92.17%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.5793	57.93%
P-glycoprotein inhibitior	-	0.8598	85.98%
P-glycoprotein substrate	-	0.9039	90.39%
CYP3A4 substrate	+	0.5209	52.09%
CYP2C9 substrate	+	0.5981	59.81%
CYP2D6 substrate	-	0.8849	88.49%
CYP3A4 inhibition	-	0.8483	84.83%
CYP2C9 inhibition	-	0.8875	88.75%
CYP2C19 inhibition	-	0.5997	59.97%
CYP2D6 inhibition	-	0.9336	93.36%
CYP1A2 inhibition	-	0.5365	53.65%
CYP2C8 inhibition	-	0.8623	86.23%
CYP inhibitory promiscuity	-	0.5727	57.27%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8628	86.28%
Carcinogenicity (trinary)	Non-required	0.5443	54.43%
Eye corrosion	-	0.5834	58.34%
Eye irritation	+	0.7982	79.82%
Skin irritation	-	0.5684	56.84%
Skin corrosion	-	0.9606	96.06%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7074	70.74%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	+	0.5737	57.37%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	-	0.6778	67.78%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	+	0.6609	66.09%
Acute Oral Toxicity (c)	III	0.8165	81.65%
Estrogen receptor binding	-	0.6649	66.49%
Androgen receptor binding	-	0.8237	82.37%
Thyroid receptor binding	-	0.4933	49.33%
Glucocorticoid receptor binding	-	0.4724	47.24%
Aromatase binding	-	0.7305	73.05%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.8211	82.11%
Biodegradation	+	0.6250	62.50%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.9602	96.02%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.17%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.83%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.53%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	88.36%	94.73%
CHEMBL2581	P07339	Cathepsin D	88.19%	98.95%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	82.62%	94.80%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.49%	89.34%
CHEMBL1902	P62942	FK506-binding protein 1A	81.63%	97.05%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.05%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.59%	99.17%

Plants that contains it

• Hortonia angustifolia

Cross-Links

• PubChem: 21590554
• LOTUS: LTS0237400
• wikiData: Q104947513