[(2E,6E)-3,7-dimethyl-9-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienyl] acetate

Details

• Internal ID: 330e134e-bedc-4ddc-bdcb-27dd601a56cd
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Retinoids
• IUPAC Name: [(2E,6E)-3,7-dimethyl-9-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienyl] acetate
• InChI: InChI=1S/C22H36O2/c1-17(9-7-10-18(2)14-16-24-20(4)23)12-13-21-19(3)11-8-15-22(21,5)6/h9,11,14,21H,7-8,10,12-13,15-16H2,1-6H3/b17-9+,18-14+/t21-/m1/s1
• InChI Key: PQYWBNNJEQNUKJ-HPDGHVIKSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₆O₂
• Molecular Weight: 332.50 g/mol
• Exact Mass: 332.271530387 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 6.50
• Atomic LogP (AlogP): 6.39
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9962	99.62%
Caco-2	+	0.6688	66.88%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7081	70.81%
OATP2B1 inhibitior	-	0.8541	85.41%
OATP1B1 inhibitior	+	0.8981	89.81%
OATP1B3 inhibitior	-	0.4609	46.09%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.8853	88.53%
P-glycoprotein inhibitior	-	0.5420	54.20%
P-glycoprotein substrate	-	0.7686	76.86%
CYP3A4 substrate	+	0.6160	61.60%
CYP2C9 substrate	-	0.6036	60.36%
CYP2D6 substrate	-	0.8814	88.14%
CYP3A4 inhibition	-	0.9241	92.41%
CYP2C9 inhibition	-	0.8598	85.98%
CYP2C19 inhibition	-	0.7727	77.27%
CYP2D6 inhibition	-	0.9129	91.29%
CYP1A2 inhibition	-	0.7653	76.53%
CYP2C8 inhibition	+	0.4710	47.10%
CYP inhibitory promiscuity	-	0.6127	61.27%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7128	71.28%
Carcinogenicity (trinary)	Warning	0.5493	54.93%
Eye corrosion	-	0.9331	93.31%
Eye irritation	-	0.8981	89.81%
Skin irritation	+	0.5710	57.10%
Skin corrosion	-	0.9955	99.55%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6723	67.23%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	+	0.7246	72.46%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	-	0.8750	87.50%
Nephrotoxicity	+	0.6260	62.60%
Acute Oral Toxicity (c)	III	0.5104	51.04%
Estrogen receptor binding	-	0.6539	65.39%
Androgen receptor binding	-	0.7249	72.49%
Thyroid receptor binding	+	0.5775	57.75%
Glucocorticoid receptor binding	+	0.5753	57.53%
Aromatase binding	+	0.5714	57.14%
PPAR gamma	+	0.5514	55.14%
Honey bee toxicity	-	0.8458	84.58%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.5755	57.55%
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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.35%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.46%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.33%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.28%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.82%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.27%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	83.01%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.44%	97.09%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.97%	95.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.60%	91.07%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101600182
• LOTUS: LTS0222505
• wikiData: Q105213544