2-acetyl-3,5-dimethyl-6-[(E)-3-methylundec-2-enyl]pyran-4-one

Details

• Internal ID: c77028ef-de91-4ea5-b305-7d9dc2ea46e3
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones > Aryl alkyl ketones
• IUPAC Name: 2-acetyl-3,5-dimethyl-6-[(E)-3-methylundec-2-enyl]pyran-4-one
• SMILES (Canonical): CCCCCCCCC(=CCC1=C(C(=O)C(=C(O1)C(=O)C)C)C)C
• SMILES (Isomeric): CCCCCCCC/C(=C/CC1=C(C(=O)C(=C(O1)C(=O)C)C)C)/C
• InChI: InChI=1S/C21H32O3/c1-6-7-8-9-10-11-12-15(2)13-14-19-16(3)20(23)17(4)21(24-19)18(5)22/h13H,6-12,14H2,1-5H3/b15-13+
• InChI Key: ODHQMVZJZHOCFO-FYWRMAATSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₂O₃
• Molecular Weight: 332.50 g/mol
• Exact Mass: 332.23514488 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 6.40
• Atomic LogP (AlogP): 5.70
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 10

Synonyms

• 2-acetyl-3,5-dimethyl-6-[(E)-3-methylundec-2-enyl]pyran-4-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9924	99.24%
Caco-2	+	0.7660	76.60%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.7706	77.06%
OATP2B1 inhibitior	-	0.8544	85.44%
OATP1B1 inhibitior	+	0.8822	88.22%
OATP1B3 inhibitior	+	0.9567	95.67%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.5784	57.84%
P-glycoprotein inhibitior	-	0.4836	48.36%
P-glycoprotein substrate	-	0.7561	75.61%
CYP3A4 substrate	-	0.5110	51.10%
CYP2C9 substrate	-	0.5928	59.28%
CYP2D6 substrate	-	0.8413	84.13%
CYP3A4 inhibition	-	0.6479	64.79%
CYP2C9 inhibition	-	0.7820	78.20%
CYP2C19 inhibition	+	0.7496	74.96%
CYP2D6 inhibition	-	0.8947	89.47%
CYP1A2 inhibition	+	0.6913	69.13%
CYP2C8 inhibition	-	0.8214	82.14%
CYP inhibitory promiscuity	-	0.5729	57.29%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6507	65.07%
Eye corrosion	-	0.9715	97.15%
Eye irritation	-	0.6693	66.93%
Skin irritation	-	0.6606	66.06%
Skin corrosion	-	0.9216	92.16%
Ames mutagenesis	-	0.8400	84.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8133	81.33%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	+	0.5023	50.23%
skin sensitisation	-	0.6348	63.48%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	+	0.4867	48.67%
Acute Oral Toxicity (c)	III	0.5752	57.52%
Estrogen receptor binding	-	0.5823	58.23%
Androgen receptor binding	+	0.5518	55.18%
Thyroid receptor binding	-	0.5603	56.03%
Glucocorticoid receptor binding	-	0.5576	55.76%
Aromatase binding	+	0.5182	51.82%
PPAR gamma	+	0.7377	73.77%
Honey bee toxicity	-	0.9734	97.34%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.7687	76.87%
Fish aquatic toxicity	+	0.9889	98.89%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	95.66%	92.08%
CHEMBL2581	P07339	Cathepsin D	95.43%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.10%	99.17%
CHEMBL2039	P27338	Monoamine oxidase B	94.12%	92.51%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.24%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	89.65%	94.73%
CHEMBL5979	P05186	Alkaline phosphatase, tissue-nonspecific isozyme	89.58%	85.40%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.49%	99.23%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	87.17%	85.94%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.12%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.01%	95.56%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.75%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.56%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584370
• LOTUS: LTS0275418
• wikiData: Q77310935