3-[(Z)-2-(1-acetylcyclopropyl)prop-1-enyl]-5,5-dimethylcyclopent-2-en-1-one

Details

• Internal ID: acea5b06-97ba-49da-b3c5-b52401116da4
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones
• IUPAC Name: 3-[(Z)-2-(1-acetylcyclopropyl)prop-1-enyl]-5,5-dimethylcyclopent-2-en-1-one
• InChI: InChI=1S/C15H20O2/c1-10(15(5-6-15)11(2)16)7-12-8-13(17)14(3,4)9-12/h7-8H,5-6,9H2,1-4H3/b10-7-
• InChI Key: QZJJJZCOOVXKLT-YFHOEESVSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₂
• Molecular Weight: 232.32 g/mol
• Exact Mass: 232.146329876 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 3.23
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9949	99.49%
Caco-2	+	0.9087	90.87%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.5218	52.18%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8929	89.29%
OATP1B3 inhibitior	+	0.9290	92.90%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.8555	85.55%
P-glycoprotein inhibitior	-	0.9432	94.32%
P-glycoprotein substrate	-	0.9179	91.79%
CYP3A4 substrate	+	0.5364	53.64%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8686	86.86%
CYP3A4 inhibition	-	0.9336	93.36%
CYP2C9 inhibition	-	0.8403	84.03%
CYP2C19 inhibition	-	0.7398	73.98%
CYP2D6 inhibition	-	0.9122	91.22%
CYP1A2 inhibition	-	0.7003	70.03%
CYP2C8 inhibition	-	0.8907	89.07%
CYP inhibitory promiscuity	-	0.7970	79.70%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.4971	49.71%
Eye corrosion	-	0.9069	90.69%
Eye irritation	-	0.5567	55.67%
Skin irritation	+	0.6206	62.06%
Skin corrosion	-	0.9087	90.87%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5598	55.98%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	+	0.5302	53.02%
skin sensitisation	+	0.9004	90.04%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	-	0.6778	67.78%
Mitochondrial toxicity	-	0.8000	80.00%
Nephrotoxicity	-	0.6348	63.48%
Acute Oral Toxicity (c)	III	0.6176	61.76%
Estrogen receptor binding	-	0.6580	65.80%
Androgen receptor binding	-	0.5419	54.19%
Thyroid receptor binding	-	0.6344	63.44%
Glucocorticoid receptor binding	-	0.4901	49.01%
Aromatase binding	-	0.6505	65.05%
PPAR gamma	-	0.5177	51.77%
Honey bee toxicity	-	0.9143	91.43%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.9462	94.62%

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	95.79%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.76%	94.45%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	90.52%	85.30%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.98%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.59%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.35%	86.33%
CHEMBL2581	P07339	Cathepsin D	86.32%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	85.13%	90.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.41%	85.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.78%	100.00%
CHEMBL4208	P20618	Proteasome component C5	80.00%	90.00%

Plants that contains it

• Hypolepis punctata

Cross-Links

• PubChem: 101297664
• NPASS: NPC55542