Cyclohexanone, 2,3,3-trimethyl-2-(3-methyl-1,3-butadienyl)-, (E)-

Details

• Internal ID: 48da6808-375b-4d0a-8f01-41f74f93badb
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones
• IUPAC Name: 2,3,3-trimethyl-2-[(1E)-3-methylbuta-1,3-dienyl]cyclohexan-1-one
• SMILES (Canonical): CC(=C)C=CC1(C(=O)CCCC1(C)C)C
• SMILES (Isomeric): CC(=C)/C=C/C1(C(=O)CCCC1(C)C)C
• InChI: InChI=1S/C14H22O/c1-11(2)8-10-14(5)12(15)7-6-9-13(14,3)4/h8,10H,1,6-7,9H2,2-5H3/b10-8+
• InChI Key: BUIXYBRVJFSDRY-CSKARUKUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₂O
• Molecular Weight: 206.32 g/mol
• Exact Mass: 206.167065321 g/mol
• Topological Polar Surface Area (TPSA): 17.10 Ų
• XlogP: 4.20
• Atomic LogP (AlogP): 3.90
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• BUIXYBRVJFSDRY-CSKARUKUSA-N
• Cyclohexanone, 2,3,3-trimethyl-2-(3-methyl-1,3-butadienyl)-, (E)-
• 2,3,3-Trimethyl-2-(3-methyl-buta-1,3-dienyl)-cyclohexanone
• 2,3,3-Trimethyl-2-[(1E)-3-methyl-1,3-butadienyl]cyclohexanone #
• 2,3,3-Trimethyl-2-[(E)-3-methyl-1,3-butadien-1-yl]cyclohexanone

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9950	99.50%
Caco-2	+	0.9479	94.79%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.5171	51.71%
OATP2B1 inhibitior	-	0.8563	85.63%
OATP1B1 inhibitior	+	0.9293	92.93%
OATP1B3 inhibitior	-	0.3357	33.57%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.7891	78.91%
P-glycoprotein inhibitior	-	0.9786	97.86%
P-glycoprotein substrate	-	0.9595	95.95%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8262	82.62%
CYP3A4 inhibition	-	0.9139	91.39%
CYP2C9 inhibition	-	0.8887	88.87%
CYP2C19 inhibition	-	0.8075	80.75%
CYP2D6 inhibition	-	0.9459	94.59%
CYP1A2 inhibition	-	0.7714	77.14%
CYP2C8 inhibition	-	0.9762	97.62%
CYP inhibitory promiscuity	-	0.8945	89.45%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7900	79.00%
Carcinogenicity (trinary)	Non-required	0.5064	50.64%
Eye corrosion	-	0.8964	89.64%
Eye irritation	+	0.9188	91.88%
Skin irritation	+	0.8251	82.51%
Skin corrosion	-	0.9750	97.50%
Ames mutagenesis	-	0.8300	83.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7081	70.81%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.5638	56.38%
skin sensitisation	+	0.9268	92.68%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	-	0.5778	57.78%
Mitochondrial toxicity	-	0.9625	96.25%
Nephrotoxicity	+	0.5694	56.94%
Acute Oral Toxicity (c)	III	0.7975	79.75%
Estrogen receptor binding	-	0.8102	81.02%
Androgen receptor binding	-	0.7100	71.00%
Thyroid receptor binding	-	0.7027	70.27%
Glucocorticoid receptor binding	-	0.8272	82.72%
Aromatase binding	-	0.5415	54.15%
PPAR gamma	-	0.8797	87.97%
Honey bee toxicity	-	0.8914	89.14%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9735	97.35%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1937	Q92769	Histone deacetylase 2	96.05%	94.75%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.76%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	90.72%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.44%	95.56%
CHEMBL230	P35354	Cyclooxygenase-2	86.74%	89.63%
CHEMBL2581	P07339	Cathepsin D	86.35%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	85.41%	83.82%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.96%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.01%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.05%	94.45%
CHEMBL2039	P27338	Monoamine oxidase B	80.94%	92.51%

Plants that contains it

• Pogostemon cablin

Cross-Links

• PubChem: 5371301
• NPASS: NPC267427