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

Details

• Internal ID: 2143c218-21d1-4c9f-bace-dd974e0bf8bb
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Retinoids
• IUPAC Name: [(2E,6E)-3-formyl-7-methyl-9-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienyl] acetate
• InChI: InChI=1S/C22H34O3/c1-17(8-6-10-20(16-23)13-15-25-19(3)24)11-12-21-18(2)9-7-14-22(21,4)5/h8-9,13,16,21H,6-7,10-12,14-15H2,1-5H3/b17-8+,20-13+/t21-/m1/s1
• InChI Key: BBJXCCLPNQVQPA-PZGBOPBDSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₄O₃
• Molecular Weight: 346.50 g/mol
• Exact Mass: 346.25079494 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 5.10
• Atomic LogP (AlogP): 5.56
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9939	99.39%
Caco-2	+	0.5525	55.25%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8392	83.92%
OATP2B1 inhibitior	-	0.8548	85.48%
OATP1B1 inhibitior	+	0.8707	87.07%
OATP1B3 inhibitior	-	0.2569	25.69%
MATE1 inhibitior	-	0.5200	52.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.9415	94.15%
P-glycoprotein inhibitior	-	0.4737	47.37%
P-glycoprotein substrate	-	0.6496	64.96%
CYP3A4 substrate	+	0.6350	63.50%
CYP2C9 substrate	-	0.8038	80.38%
CYP2D6 substrate	-	0.9081	90.81%
CYP3A4 inhibition	-	0.8417	84.17%
CYP2C9 inhibition	-	0.7448	74.48%
CYP2C19 inhibition	-	0.7576	75.76%
CYP2D6 inhibition	-	0.9079	90.79%
CYP1A2 inhibition	-	0.7873	78.73%
CYP2C8 inhibition	+	0.5772	57.72%
CYP inhibitory promiscuity	-	0.6328	63.28%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7150	71.50%
Carcinogenicity (trinary)	Warning	0.5416	54.16%
Eye corrosion	-	0.9490	94.90%
Eye irritation	-	0.9001	90.01%
Skin irritation	-	0.5390	53.90%
Skin corrosion	-	0.9918	99.18%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4157	41.57%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	+	0.5304	53.04%
skin sensitisation	+	0.6803	68.03%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.6836	68.36%
Mitochondrial toxicity	-	0.8500	85.00%
Nephrotoxicity	+	0.6781	67.81%
Acute Oral Toxicity (c)	IV	0.5566	55.66%
Estrogen receptor binding	-	0.6064	60.64%
Androgen receptor binding	-	0.7023	70.23%
Thyroid receptor binding	+	0.6459	64.59%
Glucocorticoid receptor binding	+	0.6378	63.78%
Aromatase binding	+	0.6112	61.12%
PPAR gamma	+	0.5710	57.10%
Honey bee toxicity	-	0.8435	84.35%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5955	59.55%
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	96.45%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.28%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.78%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.61%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.16%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.95%	86.33%
CHEMBL230	P35354	Cyclooxygenase-2	83.15%	89.63%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.15%	97.09%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.96%	95.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.37%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	80.83%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10760029
• LOTUS: LTS0221377
• wikiData: Q104922800