5-Dodecanyl-4-hydroxy-4-meth-yl-2-cyclopentenone

Details

• Internal ID: 80e57bfa-ffc2-4d59-b9aa-3abfa34b8fd8
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: 5-dodecyl-4-hydroxy-4-methylcyclopent-2-en-1-one
• InChI: InChI=1S/C18H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-17(19)14-15-18(16,2)20/h14-16,20H,3-13H2,1-2H3
• InChI Key: HWMQXCKSSOGAEL-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₃₂O₂
• Molecular Weight: 280.40 g/mol
• Exact Mass: 280.240230259 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 6.00
• Atomic LogP (AlogP): 4.80
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9961	99.61%
Caco-2	+	0.7485	74.85%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.6671	66.71%
OATP2B1 inhibitior	-	0.8473	84.73%
OATP1B1 inhibitior	+	0.8910	89.10%
OATP1B3 inhibitior	+	0.9441	94.41%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.5788	57.88%
P-glycoprotein inhibitior	-	0.8498	84.98%
P-glycoprotein substrate	-	0.7890	78.90%
CYP3A4 substrate	-	0.5143	51.43%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8729	87.29%
CYP3A4 inhibition	-	0.8942	89.42%
CYP2C9 inhibition	-	0.8189	81.89%
CYP2C19 inhibition	-	0.8005	80.05%
CYP2D6 inhibition	-	0.8768	87.68%
CYP1A2 inhibition	-	0.6561	65.61%
CYP2C8 inhibition	-	0.9048	90.48%
CYP inhibitory promiscuity	-	0.8179	81.79%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.5780	57.80%
Eye corrosion	-	0.8826	88.26%
Eye irritation	-	0.5183	51.83%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.9377	93.77%
Ames mutagenesis	-	0.9000	90.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7410	74.10%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	+	0.5878	58.78%
skin sensitisation	+	0.7407	74.07%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	+	0.5108	51.08%
Acute Oral Toxicity (c)	III	0.7485	74.85%
Estrogen receptor binding	+	0.5797	57.97%
Androgen receptor binding	-	0.5983	59.83%
Thyroid receptor binding	+	0.7881	78.81%
Glucocorticoid receptor binding	+	0.5939	59.39%
Aromatase binding	-	0.7456	74.56%
PPAR gamma	+	0.8004	80.04%
Honey bee toxicity	-	0.9848	98.48%
Biodegradation	+	0.7750	77.50%
Crustacea aquatic toxicity	+	0.7786	77.86%
Fish aquatic toxicity	+	0.9812	98.12%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.90%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.11%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.79%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.93%	96.09%
CHEMBL230	P35354	Cyclooxygenase-2	91.10%	89.63%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	88.57%	92.86%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.62%	86.33%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	84.91%	90.24%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	83.91%	97.29%
CHEMBL2996	Q05655	Protein kinase C delta	82.90%	97.79%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.58%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.83%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.70%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.81%	94.45%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	80.37%	92.08%

Plants that contains it

• Cinnamomum camphora

Cross-Links

• PubChem: 129695700
• LOTUS: LTS0095131
• wikiData: Q105034721