[9-(2,2-Dimethyl-6-methylidenecyclohexyl)-3,7-dimethylnona-2,6-dienyl] acetate

Details

• Internal ID: 42fa07d2-98ec-4a5d-9963-e2cf23f8f1d6
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Retinoids
• IUPAC Name: [9-(2,2-dimethyl-6-methylidenecyclohexyl)-3,7-dimethylnona-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/h9,14,21H,3,7-8,10-13,15-16H2,1-2,4-6H3
• InChI Key: VAEHAFLIRWFYRV-UHFFFAOYSA-N
• Popularity: 0 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: 6.70
• 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	+	0.9951	99.51%
Caco-2	+	0.6565	65.65%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6731	67.31%
OATP2B1 inhibitior	-	0.8546	85.46%
OATP1B1 inhibitior	+	0.8521	85.21%
OATP1B3 inhibitior	-	0.4270	42.70%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.8422	84.22%
P-glycoprotein inhibitior	-	0.6187	61.87%
P-glycoprotein substrate	-	0.8495	84.95%
CYP3A4 substrate	+	0.6131	61.31%
CYP2C9 substrate	-	0.6036	60.36%
CYP2D6 substrate	-	0.8814	88.14%
CYP3A4 inhibition	-	0.8482	84.82%
CYP2C9 inhibition	-	0.8293	82.93%
CYP2C19 inhibition	-	0.7222	72.22%
CYP2D6 inhibition	-	0.9162	91.62%
CYP1A2 inhibition	-	0.7357	73.57%
CYP2C8 inhibition	-	0.6042	60.42%
CYP inhibitory promiscuity	-	0.6529	65.29%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7128	71.28%
Carcinogenicity (trinary)	Warning	0.5441	54.41%
Eye corrosion	-	0.9141	91.41%
Eye irritation	-	0.7620	76.20%
Skin irritation	+	0.6257	62.57%
Skin corrosion	-	0.9943	99.43%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6919	69.19%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.5875	58.75%
skin sensitisation	+	0.6820	68.20%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	-	0.8625	86.25%
Nephrotoxicity	-	0.5549	55.49%
Acute Oral Toxicity (c)	III	0.6762	67.62%
Estrogen receptor binding	-	0.7021	70.21%
Androgen receptor binding	-	0.5583	55.83%
Thyroid receptor binding	+	0.5405	54.05%
Glucocorticoid receptor binding	+	0.5736	57.36%
Aromatase binding	+	0.5318	53.18%
PPAR gamma	+	0.5387	53.87%
Honey bee toxicity	-	0.8275	82.75%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.5355	53.55%
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
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.86%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.09%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.09%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.84%	94.45%
CHEMBL4040	P28482	MAP kinase ERK2	87.28%	83.82%
CHEMBL233	P35372	Mu opioid receptor	86.55%	97.93%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.21%	95.50%
CHEMBL340	P08684	Cytochrome P450 3A4	85.42%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.61%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.20%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.10%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.50%	86.33%

Plants that contains it

• Bellardia trixago

Cross-Links

• PubChem: 163039093
• LOTUS: LTS0208626
• wikiData: Q105282671