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

Details

• Internal ID: 2d50bbdc-2d39-431f-9889-4f8b608cc104
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Annonaceous acetogenins
• IUPAC Name: 4-dodec-11-ynyl-2-methyl-2H-furan-5-one
• InChI: InChI=1S/C17H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14-15(2)19-17(16)18/h1,14-15H,4-13H2,2H3
• InChI Key: KCYNQKJAQXHQLE-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₆O₂
• Molecular Weight: 262.40 g/mol
• Exact Mass: 262.193280068 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 5.80
• Atomic LogP (AlogP): 4.39
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9939	99.39%
Caco-2	+	0.7295	72.95%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6277	62.77%
OATP2B1 inhibitior	-	0.8516	85.16%
OATP1B1 inhibitior	+	0.8783	87.83%
OATP1B3 inhibitior	+	0.9395	93.95%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.4762	47.62%
P-glycoprotein inhibitior	-	0.8508	85.08%
P-glycoprotein substrate	-	0.8942	89.42%
CYP3A4 substrate	+	0.5317	53.17%
CYP2C9 substrate	+	0.5986	59.86%
CYP2D6 substrate	-	0.8832	88.32%
CYP3A4 inhibition	-	0.8096	80.96%
CYP2C9 inhibition	-	0.8413	84.13%
CYP2C19 inhibition	-	0.5761	57.61%
CYP2D6 inhibition	-	0.9259	92.59%
CYP1A2 inhibition	-	0.5288	52.88%
CYP2C8 inhibition	-	0.8767	87.67%
CYP inhibitory promiscuity	+	0.5819	58.19%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8128	81.28%
Carcinogenicity (trinary)	Non-required	0.4680	46.80%
Eye corrosion	-	0.6458	64.58%
Eye irritation	-	0.6236	62.36%
Skin irritation	-	0.5308	53.08%
Skin corrosion	-	0.9456	94.56%
Ames mutagenesis	-	0.5970	59.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.3705	37.05%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	+	0.6230	62.30%
skin sensitisation	+	0.5217	52.17%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	-	0.7000	70.00%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	+	0.6955	69.55%
Acute Oral Toxicity (c)	III	0.7644	76.44%
Estrogen receptor binding	-	0.5675	56.75%
Androgen receptor binding	-	0.8377	83.77%
Thyroid receptor binding	-	0.4935	49.35%
Glucocorticoid receptor binding	+	0.6255	62.55%
Aromatase binding	-	0.6087	60.87%
PPAR gamma	-	0.5333	53.33%
Honey bee toxicity	-	0.8918	89.18%
Biodegradation	+	0.6750	67.50%
Crustacea aquatic toxicity	+	0.5421	54.21%
Fish aquatic toxicity	+	0.9359	93.59%

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	90.33%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.25%	86.33%
CHEMBL2581	P07339	Cathepsin D	88.61%	98.95%
CHEMBL2039	P27338	Monoamine oxidase B	88.60%	92.51%
CHEMBL3401	O75469	Pregnane X receptor	87.98%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.16%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.09%	96.09%
CHEMBL230	P35354	Cyclooxygenase-2	82.42%	89.63%
CHEMBL2996	Q05655	Protein kinase C delta	81.51%	97.79%

Plants that contains it

• Hortonia floribunda

Cross-Links

• PubChem: 21590553
• LOTUS: LTS0000866
• wikiData: Q105139011