[3-(Acetyloxymethyl)-7-methyl-9-(2,6,6-trimethylcyclohex-2-en-1-yl)nona-2,6-dienyl] acetate

Details

• Internal ID: 635bfef8-1c78-478a-81a5-a70ac262d61f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Retinoids
• IUPAC Name: [3-(acetyloxymethyl)-7-methyl-9-(2,6,6-trimethylcyclohex-2-en-1-yl)nona-2,6-dienyl] acetate
• InChI: InChI=1S/C24H38O4/c1-18(12-13-23-19(2)10-8-15-24(23,5)6)9-7-11-22(17-28-21(4)26)14-16-27-20(3)25/h9-10,14,23H,7-8,11-13,15-17H2,1-6H3
• InChI Key: XQTRKAALUUGASH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₈O₄
• Molecular Weight: 390.60 g/mol
• Exact Mass: 390.27700969 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 5.80
• Atomic LogP (AlogP): 5.93
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9810	98.10%
Caco-2	+	0.5660	56.60%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8183	81.83%
OATP2B1 inhibitior	-	0.8563	85.63%
OATP1B1 inhibitior	+	0.8906	89.06%
OATP1B3 inhibitior	+	0.7904	79.04%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.9468	94.68%
P-glycoprotein inhibitior	+	0.7649	76.49%
P-glycoprotein substrate	-	0.6326	63.26%
CYP3A4 substrate	+	0.6418	64.18%
CYP2C9 substrate	-	0.6036	60.36%
CYP2D6 substrate	-	0.8814	88.14%
CYP3A4 inhibition	-	0.8469	84.69%
CYP2C9 inhibition	-	0.8172	81.72%
CYP2C19 inhibition	-	0.8090	80.90%
CYP2D6 inhibition	-	0.9013	90.13%
CYP1A2 inhibition	-	0.8656	86.56%
CYP2C8 inhibition	+	0.5366	53.66%
CYP inhibitory promiscuity	-	0.7464	74.64%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7350	73.50%
Carcinogenicity (trinary)	Warning	0.4727	47.27%
Eye corrosion	-	0.9538	95.38%
Eye irritation	-	0.9145	91.45%
Skin irritation	-	0.6223	62.23%
Skin corrosion	-	0.9919	99.19%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7587	75.87%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.5821	58.21%
skin sensitisation	+	0.5635	56.35%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.6024	60.24%
Mitochondrial toxicity	-	0.9125	91.25%
Nephrotoxicity	+	0.6205	62.05%
Acute Oral Toxicity (c)	IV	0.6113	61.13%
Estrogen receptor binding	-	0.5980	59.80%
Androgen receptor binding	-	0.6545	65.45%
Thyroid receptor binding	+	0.5511	55.11%
Glucocorticoid receptor binding	+	0.6715	67.15%
Aromatase binding	-	0.5277	52.77%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.8244	82.44%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5855	58.55%
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	94.93%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.78%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.52%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.47%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.22%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	82.55%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.87%	97.09%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.33%	95.50%
CHEMBL5028	O14672	ADAM10	80.32%	97.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73802237
• LOTUS: LTS0087905
• wikiData: Q105340033