3,7-Dimethylocta-2,4,6-trienyl 3,4-dimethoxybenzoate

Details

• Internal ID: 2c3dcc69-6371-4368-ae1d-c9531e3494b9
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Methoxybenzoic acids and derivatives > P-methoxybenzoic acids and derivatives
• IUPAC Name: 3,7-dimethylocta-2,4,6-trienyl 3,4-dimethoxybenzoate
• SMILES (Canonical): CC(=CC=CC(=CCOC(=O)C1=CC(=C(C=C1)OC)OC)C)C
• SMILES (Isomeric): CC(=CC=CC(=CCOC(=O)C1=CC(=C(C=C1)OC)OC)C)C
• InChI: InChI=1S/C19H24O4/c1-14(2)7-6-8-15(3)11-12-23-19(20)16-9-10-17(21-4)18(13-16)22-5/h6-11,13H,12H2,1-5H3
• InChI Key: GBVONHMTSQLXKA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₄O₄
• Molecular Weight: 316.40 g/mol
• Exact Mass: 316.16745924 g/mol
• Topological Polar Surface Area (TPSA): 44.80 Ų
• XlogP: 5.30
• Atomic LogP (AlogP): 4.33
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9965	99.65%
Caco-2	+	0.8214	82.14%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8674	86.74%
OATP2B1 inhibitior	-	0.8574	85.74%
OATP1B1 inhibitior	+	0.9283	92.83%
OATP1B3 inhibitior	+	0.9564	95.64%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.8829	88.29%
P-glycoprotein inhibitior	+	0.6967	69.67%
P-glycoprotein substrate	-	0.7237	72.37%
CYP3A4 substrate	+	0.5279	52.79%
CYP2C9 substrate	-	0.6310	63.10%
CYP2D6 substrate	-	0.8183	81.83%
CYP3A4 inhibition	-	0.7215	72.15%
CYP2C9 inhibition	-	0.6401	64.01%
CYP2C19 inhibition	+	0.6566	65.66%
CYP2D6 inhibition	-	0.8339	83.39%
CYP1A2 inhibition	+	0.7692	76.92%
CYP2C8 inhibition	+	0.6840	68.40%
CYP inhibitory promiscuity	+	0.6631	66.31%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6995	69.95%
Carcinogenicity (trinary)	Non-required	0.6890	68.90%
Eye corrosion	-	0.9668	96.68%
Eye irritation	+	0.7717	77.17%
Skin irritation	-	0.7730	77.30%
Skin corrosion	-	0.9850	98.50%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6831	68.31%
Micronuclear	-	0.7171	71.71%
Hepatotoxicity	+	0.6324	63.24%
skin sensitisation	-	0.6850	68.50%
Respiratory toxicity	-	0.7667	76.67%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	-	0.8500	85.00%
Nephrotoxicity	-	0.5560	55.60%
Acute Oral Toxicity (c)	III	0.5788	57.88%
Estrogen receptor binding	+	0.8293	82.93%
Androgen receptor binding	-	0.6173	61.73%
Thyroid receptor binding	+	0.6779	67.79%
Glucocorticoid receptor binding	+	0.6926	69.26%
Aromatase binding	+	0.5498	54.98%
PPAR gamma	+	0.6315	63.15%
Honey bee toxicity	-	0.9368	93.68%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6566	65.66%
Fish aquatic toxicity	+	0.9929	99.29%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.11%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.76%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.10%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.84%	96.00%
CHEMBL4208	P20618	Proteasome component C5	90.94%	90.00%
CHEMBL1255126	O15151	Protein Mdm4	85.79%	90.20%
CHEMBL2535	P11166	Glucose transporter	85.33%	98.75%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.60%	96.95%
CHEMBL3192	Q9BY41	Histone deacetylase 8	82.53%	93.99%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.05%	89.62%

Plants that contains it

• Trichocolea tomentella

Cross-Links

• PubChem: 162951115
• LOTUS: LTS0055358
• wikiData: Q105006104