2,4,4-Trimethyl-6-(3-oxobut-1-enyl)cyclohexan-1-one

Details

• Internal ID: 7412d371-4305-45c3-95a1-bedabdca156c
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Alpha,beta-unsaturated ketones > Enones
• IUPAC Name: 2,4,4-trimethyl-6-(3-oxobut-1-enyl)cyclohexan-1-one
• SMILES (Canonical): CC1CC(CC(C1=O)C=CC(=O)C)(C)C
• SMILES (Isomeric): CC1CC(CC(C1=O)C=CC(=O)C)(C)C
• InChI: InChI=1S/C13H20O2/c1-9-7-13(3,4)8-11(12(9)15)6-5-10(2)14/h5-6,9,11H,7-8H2,1-4H3
• InChI Key: JWDKMWGLQKDKBL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₀O₂
• Molecular Weight: 208.30 g/mol
• Exact Mass: 208.146329876 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.77
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9948	99.48%
Caco-2	+	0.7659	76.59%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7590	75.90%
OATP2B1 inhibitior	-	0.8534	85.34%
OATP1B1 inhibitior	+	0.9352	93.52%
OATP1B3 inhibitior	+	0.9503	95.03%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8724	87.24%
P-glycoprotein inhibitior	-	0.9550	95.50%
P-glycoprotein substrate	-	0.9178	91.78%
CYP3A4 substrate	-	0.5217	52.17%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8845	88.45%
CYP3A4 inhibition	-	0.9149	91.49%
CYP2C9 inhibition	-	0.8228	82.28%
CYP2C19 inhibition	-	0.8564	85.64%
CYP2D6 inhibition	-	0.9188	91.88%
CYP1A2 inhibition	-	0.8673	86.73%
CYP2C8 inhibition	-	0.9709	97.09%
CYP inhibitory promiscuity	-	0.9048	90.48%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6873	68.73%
Carcinogenicity (trinary)	Non-required	0.5602	56.02%
Eye corrosion	+	0.4616	46.16%
Eye irritation	-	0.7354	73.54%
Skin irritation	+	0.5303	53.03%
Skin corrosion	-	0.9289	92.89%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7578	75.78%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	+	0.5657	56.57%
skin sensitisation	+	0.9356	93.56%
Respiratory toxicity	-	0.7222	72.22%
Reproductive toxicity	-	0.7111	71.11%
Mitochondrial toxicity	-	0.8735	87.35%
Nephrotoxicity	+	0.6812	68.12%
Acute Oral Toxicity (c)	III	0.5577	55.77%
Estrogen receptor binding	-	0.8924	89.24%
Androgen receptor binding	-	0.6065	60.65%
Thyroid receptor binding	-	0.8292	82.92%
Glucocorticoid receptor binding	-	0.9164	91.64%
Aromatase binding	-	0.8601	86.01%
PPAR gamma	-	0.8090	80.90%
Honey bee toxicity	-	0.8692	86.92%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.9616	96.16%

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	94.92%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.76%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.12%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.80%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.22%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	83.02%	91.19%
CHEMBL2581	P07339	Cathepsin D	82.72%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.20%	89.00%

Plants that contains it

• Neltuma juliflora

Cross-Links

• PubChem: 85588476
• LOTUS: LTS0209598
• wikiData: Q105136104