2-[6-[2-(2,2-Dimethyl-6-methylidenecyclohexyl)ethyl]-6-methyldioxan-3-yl]propanoic acid

Details

• Internal ID: 9c9f4a4b-28a5-40ce-9a04-1a4b11b43065
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 2-[6-[2-(2,2-dimethyl-6-methylidenecyclohexyl)ethyl]-6-methyldioxan-3-yl]propanoic acid
• InChI: InChI=1S/C19H32O4/c1-13-7-6-10-18(3,4)15(13)8-11-19(5)12-9-16(22-23-19)14(2)17(20)21/h14-16H,1,6-12H2,2-5H3,(H,20,21)
• InChI Key: ZZFAIQNFWFDKQO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₂O₄
• Molecular Weight: 324.50 g/mol
• Exact Mass: 324.23005950 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 4.50
• Atomic LogP (AlogP): 4.74
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9180	91.80%
Caco-2	-	0.5162	51.62%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6699	66.99%
OATP2B1 inhibitior	-	0.8554	85.54%
OATP1B1 inhibitior	+	0.8233	82.33%
OATP1B3 inhibitior	+	0.8340	83.40%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.4862	48.62%
P-glycoprotein inhibitior	-	0.7476	74.76%
P-glycoprotein substrate	-	0.8542	85.42%
CYP3A4 substrate	+	0.5729	57.29%
CYP2C9 substrate	-	0.5886	58.86%
CYP2D6 substrate	-	0.8849	88.49%
CYP3A4 inhibition	-	0.5868	58.68%
CYP2C9 inhibition	-	0.7624	76.24%
CYP2C19 inhibition	-	0.7683	76.83%
CYP2D6 inhibition	-	0.9440	94.40%
CYP1A2 inhibition	-	0.7219	72.19%
CYP2C8 inhibition	-	0.6275	62.75%
CYP inhibitory promiscuity	-	0.8643	86.43%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8328	83.28%
Carcinogenicity (trinary)	Non-required	0.6795	67.95%
Eye corrosion	-	0.9810	98.10%
Eye irritation	-	0.7896	78.96%
Skin irritation	-	0.5600	56.00%
Skin corrosion	-	0.9516	95.16%
Ames mutagenesis	-	0.7370	73.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.6374	63.74%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	+	0.5357	53.57%
skin sensitisation	-	0.6362	63.62%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	-	0.7193	71.93%
Acute Oral Toxicity (c)	III	0.5942	59.42%
Estrogen receptor binding	+	0.6561	65.61%
Androgen receptor binding	-	0.5416	54.16%
Thyroid receptor binding	+	0.6087	60.87%
Glucocorticoid receptor binding	+	0.7294	72.94%
Aromatase binding	+	0.6494	64.94%
PPAR gamma	+	0.6598	65.98%
Honey bee toxicity	-	0.9181	91.81%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.7600	76.00%
Fish aquatic toxicity	+	0.9933	99.33%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.77%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.36%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	92.84%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.20%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.14%	94.45%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.98%	93.56%
CHEMBL2581	P07339	Cathepsin D	85.52%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.09%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.94%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	81.48%	90.17%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.33%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.21%	95.50%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.09%	97.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 56667799
• LOTUS: LTS0248741
• wikiData: Q105386756