4,4-dimethyl-2-[(Z)-2-methyl-6-oxohept-2-enyl]cyclopent-2-en-1-one

Details

• Internal ID: 3bca66ce-ec1a-4b00-8e05-222bf4afd47f
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones
• IUPAC Name: 4,4-dimethyl-2-[(Z)-2-methyl-6-oxohept-2-enyl]cyclopent-2-en-1-one
• SMILES (Canonical): CC(=O)CCC=C(C)CC1=CC(CC1=O)(C)C
• SMILES (Isomeric): CC(=O)CC/C=C(/C)\CC1=CC(CC1=O)(C)C
• InChI: InChI=1S/C15H22O2/c1-11(6-5-7-12(2)16)8-13-9-15(3,4)10-14(13)17/h6,9H,5,7-8,10H2,1-4H3/b11-6-
• InChI Key: WSAXCZSLPACXPU-WDZFZDKYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₂
• Molecular Weight: 234.33 g/mol
• Exact Mass: 234.161979940 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 3.62
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9945	99.45%
Caco-2	+	0.9271	92.71%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6807	68.07%
OATP2B1 inhibitior	-	0.8552	85.52%
OATP1B1 inhibitior	+	0.9074	90.74%
OATP1B3 inhibitior	+	0.8696	86.96%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	-	0.4553	45.53%
P-glycoprotein inhibitior	-	0.9519	95.19%
P-glycoprotein substrate	-	0.8885	88.85%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8461	84.61%
CYP3A4 inhibition	-	0.9242	92.42%
CYP2C9 inhibition	-	0.9008	90.08%
CYP2C19 inhibition	-	0.8408	84.08%
CYP2D6 inhibition	-	0.9385	93.85%
CYP1A2 inhibition	-	0.8444	84.44%
CYP2C8 inhibition	-	0.9494	94.94%
CYP inhibitory promiscuity	-	0.8581	85.81%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.5627	56.27%
Eye corrosion	-	0.9383	93.83%
Eye irritation	+	0.8275	82.75%
Skin irritation	+	0.5883	58.83%
Skin corrosion	-	0.9754	97.54%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4395	43.95%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	+	0.6533	65.33%
skin sensitisation	+	0.8512	85.12%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	-	0.5333	53.33%
Mitochondrial toxicity	-	0.7875	78.75%
Nephrotoxicity	+	0.6872	68.72%
Acute Oral Toxicity (c)	III	0.6398	63.98%
Estrogen receptor binding	-	0.9027	90.27%
Androgen receptor binding	-	0.8406	84.06%
Thyroid receptor binding	-	0.8402	84.02%
Glucocorticoid receptor binding	-	0.8609	86.09%
Aromatase binding	-	0.8773	87.73%
PPAR gamma	-	0.7654	76.54%
Honey bee toxicity	-	0.9370	93.70%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9717	97.17%

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	95.38%	91.11%
CHEMBL2581	P07339	Cathepsin D	90.83%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.28%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	86.99%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.90%	95.56%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	83.97%	85.30%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.73%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.01%	85.14%
CHEMBL4208	P20618	Proteasome component C5	80.35%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73356775
• LOTUS: LTS0098901
• wikiData: Q105311740