4-dodec-11-ynyl-3-hydroxy-2-methyl-2H-furan-5-one

Details

• Internal ID: 26d5318f-5542-457b-9305-f605cc3c7148
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Annonaceous acetogenins
• IUPAC Name: 4-dodec-11-ynyl-3-hydroxy-2-methyl-2H-furan-5-one
• InChI: InChI=1S/C17H26O3/c1-3-4-5-6-7-8-9-10-11-12-13-15-16(18)14(2)20-17(15)19/h1,14,18H,4-13H2,2H3
• InChI Key: DZQMWSPREVVDBS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₆O₃
• Molecular Weight: 278.40 g/mol
• Exact Mass: 278.18819469 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 5.20
• Atomic LogP (AlogP): 4.28
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9628	96.28%
Caco-2	+	0.5707	57.07%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8006	80.06%
OATP2B1 inhibitior	-	0.8512	85.12%
OATP1B1 inhibitior	+	0.8766	87.66%
OATP1B3 inhibitior	+	0.9490	94.90%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.6970	69.70%
P-glycoprotein inhibitior	-	0.8589	85.89%
P-glycoprotein substrate	-	0.8901	89.01%
CYP3A4 substrate	+	0.5260	52.60%
CYP2C9 substrate	-	0.8088	80.88%
CYP2D6 substrate	-	0.8950	89.50%
CYP3A4 inhibition	-	0.8407	84.07%
CYP2C9 inhibition	-	0.7489	74.89%
CYP2C19 inhibition	-	0.5843	58.43%
CYP2D6 inhibition	-	0.9211	92.11%
CYP1A2 inhibition	-	0.6048	60.48%
CYP2C8 inhibition	-	0.8648	86.48%
CYP inhibitory promiscuity	-	0.6618	66.18%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8828	88.28%
Carcinogenicity (trinary)	Non-required	0.4875	48.75%
Eye corrosion	-	0.8811	88.11%
Eye irritation	-	0.5975	59.75%
Skin irritation	-	0.5419	54.19%
Skin corrosion	-	0.8794	87.94%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5814	58.14%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	+	0.5589	55.89%
skin sensitisation	-	0.7281	72.81%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	+	0.6631	66.31%
Acute Oral Toxicity (c)	III	0.5795	57.95%
Estrogen receptor binding	-	0.5197	51.97%
Androgen receptor binding	-	0.8192	81.92%
Thyroid receptor binding	+	0.6106	61.06%
Glucocorticoid receptor binding	+	0.6457	64.57%
Aromatase binding	-	0.6637	66.37%
PPAR gamma	+	0.5228	52.28%
Honey bee toxicity	-	0.9305	93.05%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	+	0.5074	50.74%
Fish aquatic toxicity	+	0.9282	92.82%

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	93.70%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.39%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.37%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.76%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	84.18%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.25%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	82.90%	91.49%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.12%	99.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.27%	99.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.05%	85.14%

Plants that contains it

• Litsea rotundifolia

Cross-Links

• PubChem: 76170759
• LOTUS: LTS0092933
• wikiData: Q104991944