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

Details

• Internal ID: bab7d7d6-f406-4690-a41c-4fca40663b72
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Methoxybenzoic acids and derivatives > P-methoxybenzoic acids and derivatives
• IUPAC Name: 3,7-dimethylocta-2,6-dienyl 3,4-dimethoxybenzoate
• SMILES (Canonical): CC(=CCCC(=CCOC(=O)C1=CC(=C(C=C1)OC)OC)C)C
• SMILES (Isomeric): CC(=CCCC(=CCOC(=O)C1=CC(=C(C=C1)OC)OC)C)C
• InChI: InChI=1S/C19H26O4/c1-14(2)7-6-8-15(3)11-12-23-19(20)16-9-10-17(21-4)18(13-16)22-5/h7,9-11,13H,6,8,12H2,1-5H3
• InChI Key: HYYHRWBSWNYLPZ-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₆O₄
• Molecular Weight: 318.40 g/mol
• Exact Mass: 318.18310931 g/mol
• Topological Polar Surface Area (TPSA): 44.80 Ų
• XlogP: 5.30
• Atomic LogP (AlogP): 4.55
• H-Bond Acceptor: 4
• 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	+	0.9953	99.53%
Caco-2	+	0.8696	86.96%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.9073	90.73%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9340	93.40%
OATP1B3 inhibitior	+	0.9347	93.47%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.8894	88.94%
P-glycoprotein inhibitior	-	0.5152	51.52%
P-glycoprotein substrate	-	0.8146	81.46%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.6216	62.16%
CYP2D6 substrate	-	0.7865	78.65%
CYP3A4 inhibition	+	0.5000	50.00%
CYP2C9 inhibition	-	0.6284	62.84%
CYP2C19 inhibition	+	0.6977	69.77%
CYP2D6 inhibition	-	0.8474	84.74%
CYP1A2 inhibition	+	0.7600	76.00%
CYP2C8 inhibition	+	0.6202	62.02%
CYP inhibitory promiscuity	-	0.5240	52.40%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7371	73.71%
Carcinogenicity (trinary)	Non-required	0.6155	61.55%
Eye corrosion	-	0.9891	98.91%
Eye irritation	-	0.5685	56.85%
Skin irritation	-	0.8502	85.02%
Skin corrosion	-	0.9883	98.83%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7802	78.02%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	-	0.7006	70.06%
Respiratory toxicity	-	0.7333	73.33%
Reproductive toxicity	+	0.5244	52.44%
Mitochondrial toxicity	-	0.8750	87.50%
Nephrotoxicity	-	0.6154	61.54%
Acute Oral Toxicity (c)	III	0.5348	53.48%
Estrogen receptor binding	+	0.5330	53.30%
Androgen receptor binding	-	0.5952	59.52%
Thyroid receptor binding	+	0.5837	58.37%
Glucocorticoid receptor binding	+	0.6566	65.66%
Aromatase binding	+	0.5465	54.65%
PPAR gamma	+	0.5916	59.16%
Honey bee toxicity	-	0.9338	93.38%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6166	61.66%
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
CHEMBL3060	Q9Y345	Glycine transporter 2	94.58%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.39%	96.09%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	93.75%	92.08%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.87%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.98%	96.00%
CHEMBL4208	P20618	Proteasome component C5	88.60%	90.00%
CHEMBL2535	P11166	Glucose transporter	88.00%	98.75%
CHEMBL1255126	O15151	Protein Mdm4	85.91%	90.20%
CHEMBL2581	P07339	Cathepsin D	82.70%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	81.72%	94.73%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.40%	97.21%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.21%	91.11%

Plants that contains it

• Trichocolea tomentella

Cross-Links

• PubChem: 162960301
• LOTUS: LTS0169686
• wikiData: Q105035540