2-[2-(4-Ethenyl-4-methyl-2-oxocyclohexyl)-2,6,6-trimethylcyclohexyl]acetic acid

Details

• Internal ID: 43603e56-fc11-4381-b823-b9b828482e76
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones
• IUPAC Name: 2-[2-(4-ethenyl-4-methyl-2-oxocyclohexyl)-2,6,6-trimethylcyclohexyl]acetic acid
• SMILES (Canonical): CC1(CCCC(C1CC(=O)O)(C)C2CCC(CC2=O)(C)C=C)C
• SMILES (Isomeric): CC1(CCCC(C1CC(=O)O)(C)C2CCC(CC2=O)(C)C=C)C
• InChI: InChI=1S/C20H32O3/c1-6-19(4)11-8-14(15(21)13-19)20(5)10-7-9-18(2,3)16(20)12-17(22)23/h6,14,16H,1,7-13H2,2-5H3,(H,22,23)
• InChI Key: CLNLHQFTXPHBNL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₃
• Molecular Weight: 320.50 g/mol
• Exact Mass: 320.23514488 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 5.10
• Atomic LogP (AlogP): 4.86
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9944	99.44%
Caco-2	+	0.8331	83.31%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8719	87.19%
OATP2B1 inhibitior	-	0.8586	85.86%
OATP1B1 inhibitior	+	0.8459	84.59%
OATP1B3 inhibitior	+	0.9070	90.70%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.5224	52.24%
P-glycoprotein inhibitior	-	0.7254	72.54%
P-glycoprotein substrate	-	0.8748	87.48%
CYP3A4 substrate	+	0.5685	56.85%
CYP2C9 substrate	-	0.5639	56.39%
CYP2D6 substrate	-	0.8853	88.53%
CYP3A4 inhibition	-	0.6553	65.53%
CYP2C9 inhibition	-	0.8642	86.42%
CYP2C19 inhibition	-	0.8798	87.98%
CYP2D6 inhibition	-	0.9446	94.46%
CYP1A2 inhibition	-	0.9506	95.06%
CYP2C8 inhibition	-	0.8436	84.36%
CYP inhibitory promiscuity	-	0.9659	96.59%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8428	84.28%
Carcinogenicity (trinary)	Non-required	0.7285	72.85%
Eye corrosion	-	0.9858	98.58%
Eye irritation	-	0.8331	83.31%
Skin irritation	-	0.5441	54.41%
Skin corrosion	-	0.9618	96.18%
Ames mutagenesis	-	0.8400	84.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4112	41.12%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	+	0.5774	57.74%
skin sensitisation	+	0.4939	49.39%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	-	0.6333	63.33%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	-	0.6250	62.50%
Acute Oral Toxicity (c)	III	0.7087	70.87%
Estrogen receptor binding	+	0.5480	54.80%
Androgen receptor binding	+	0.5977	59.77%
Thyroid receptor binding	+	0.6036	60.36%
Glucocorticoid receptor binding	+	0.6943	69.43%
Aromatase binding	+	0.5264	52.64%
PPAR gamma	-	0.6340	63.40%
Honey bee toxicity	-	0.9357	93.57%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	1.0000	100.00%

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	93.76%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.26%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.54%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.63%	95.56%
CHEMBL2581	P07339	Cathepsin D	90.17%	98.95%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	89.17%	93.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.18%	100.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.49%	93.04%
CHEMBL1902	P62942	FK506-binding protein 1A	82.43%	97.05%
CHEMBL340	P08684	Cytochrome P450 3A4	80.64%	91.19%

Plants that contains it

• Vellozia compacta

Cross-Links

• PubChem: 14192401
• LOTUS: LTS0014659
• wikiData: Q103817844