[1-(3-Formylphenyl)-4,8-dimethylnona-3,7-dien-2-yl] acetate

Details

• Internal ID: 3b4fe4e5-0fe7-4840-974d-2593cf671e28
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: [1-(3-formylphenyl)-4,8-dimethylnona-3,7-dien-2-yl] acetate
• InChI: InChI=1S/C20H26O3/c1-15(2)7-5-8-16(3)11-20(23-17(4)22)13-18-9-6-10-19(12-18)14-21/h6-7,9-12,14,20H,5,8,13H2,1-4H3
• InChI Key: JPZUTVKFPPGLMH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆O₃
• Molecular Weight: 314.40 g/mol
• Exact Mass: 314.18819469 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 4.90
• Atomic LogP (AlogP): 4.67
• H-Bond Acceptor: 3
• 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	+	0.9963	99.63%
Caco-2	+	0.7980	79.80%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.7884	78.84%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8523	85.23%
OATP1B3 inhibitior	+	0.8795	87.95%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.8564	85.64%
P-glycoprotein inhibitior	-	0.5280	52.80%
P-glycoprotein substrate	-	0.7421	74.21%
CYP3A4 substrate	+	0.5431	54.31%
CYP2C9 substrate	-	0.7786	77.86%
CYP2D6 substrate	-	0.8605	86.05%
CYP3A4 inhibition	-	0.7872	78.72%
CYP2C9 inhibition	-	0.7068	70.68%
CYP2C19 inhibition	-	0.6576	65.76%
CYP2D6 inhibition	-	0.9217	92.17%
CYP1A2 inhibition	-	0.7148	71.48%
CYP2C8 inhibition	+	0.5834	58.34%
CYP inhibitory promiscuity	-	0.6084	60.84%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5680	56.80%
Carcinogenicity (trinary)	Non-required	0.5829	58.29%
Eye corrosion	-	0.9476	94.76%
Eye irritation	-	0.8035	80.35%
Skin irritation	-	0.6620	66.20%
Skin corrosion	-	0.9893	98.93%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6640	66.40%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	+	0.6532	65.32%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	-	0.5654	56.54%
Mitochondrial toxicity	-	0.9125	91.25%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.6889	68.89%
Estrogen receptor binding	+	0.5642	56.42%
Androgen receptor binding	-	0.6427	64.27%
Thyroid receptor binding	-	0.6308	63.08%
Glucocorticoid receptor binding	+	0.5525	55.25%
Aromatase binding	-	0.6069	60.69%
PPAR gamma	-	0.4910	49.10%
Honey bee toxicity	-	0.8219	82.19%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5955	59.55%
Fish aquatic toxicity	+	0.9950	99.50%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.64%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.91%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.31%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.21%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	94.38%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.62%	95.56%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	92.86%	92.08%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.68%	86.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.74%	95.50%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.47%	91.11%
CHEMBL2535	P11166	Glucose transporter	82.84%	98.75%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.76%	96.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.49%	95.89%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.23%	97.21%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73831080
• LOTUS: LTS0176568
• wikiData: Q105133408