(5-Hydroxy-3,7-dimethylocta-2,6-dienyl) 3,4-dimethoxybenzoate

Details

• Internal ID: 1c9bad13-5c99-4409-bd1a-7ae35d690d94
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Methoxybenzoic acids and derivatives > P-methoxybenzoic acids and derivatives
• IUPAC Name: (5-hydroxy-3,7-dimethylocta-2,6-dienyl) 3,4-dimethoxybenzoate
• SMILES (Canonical): CC(=CC(CC(=CCOC(=O)C1=CC(=C(C=C1)OC)OC)C)O)C
• SMILES (Isomeric): CC(=CC(CC(=CCOC(=O)C1=CC(=C(C=C1)OC)OC)C)O)C
• InChI: InChI=1S/C19H26O5/c1-13(2)10-16(20)11-14(3)8-9-24-19(21)15-6-7-17(22-4)18(12-15)23-5/h6-8,10,12,16,20H,9,11H2,1-5H3
• InChI Key: GNWZNLFPIZUSIZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₆O₅
• Molecular Weight: 334.40 g/mol
• Exact Mass: 334.17802393 g/mol
• Topological Polar Surface Area (TPSA): 65.00 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 3.52
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9945	99.45%
Caco-2	+	0.7767	77.67%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8769	87.69%
OATP2B1 inhibitior	-	0.8603	86.03%
OATP1B1 inhibitior	+	0.9282	92.82%
OATP1B3 inhibitior	+	0.9397	93.97%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.8568	85.68%
P-glycoprotein inhibitior	-	0.5000	50.00%
P-glycoprotein substrate	-	0.6714	67.14%
CYP3A4 substrate	+	0.5240	52.40%
CYP2C9 substrate	-	0.8006	80.06%
CYP2D6 substrate	-	0.7619	76.19%
CYP3A4 inhibition	-	0.5502	55.02%
CYP2C9 inhibition	-	0.7498	74.98%
CYP2C19 inhibition	-	0.6721	67.21%
CYP2D6 inhibition	-	0.8464	84.64%
CYP1A2 inhibition	-	0.6079	60.79%
CYP2C8 inhibition	+	0.6891	68.91%
CYP inhibitory promiscuity	-	0.8426	84.26%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.7935	79.35%
Carcinogenicity (trinary)	Non-required	0.7092	70.92%
Eye corrosion	-	0.9910	99.10%
Eye irritation	-	0.7247	72.47%
Skin irritation	-	0.7858	78.58%
Skin corrosion	-	0.9805	98.05%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6641	66.41%
Micronuclear	-	0.7745	77.45%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	+	0.5257	52.57%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	-	0.6577	65.77%
Acute Oral Toxicity (c)	III	0.5707	57.07%
Estrogen receptor binding	+	0.7378	73.78%
Androgen receptor binding	-	0.6328	63.28%
Thyroid receptor binding	-	0.5144	51.44%
Glucocorticoid receptor binding	+	0.5964	59.64%
Aromatase binding	-	0.4837	48.37%
PPAR gamma	+	0.5717	57.17%
Honey bee toxicity	-	0.8975	89.75%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.7552	75.52%
Fish aquatic toxicity	+	0.9928	99.28%

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	96.99%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.34%	99.17%
CHEMBL2535	P11166	Glucose transporter	93.89%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.21%	86.33%
CHEMBL1255126	O15151	Protein Mdm4	91.54%	90.20%
CHEMBL2581	P07339	Cathepsin D	91.11%	98.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	91.06%	97.21%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.93%	96.00%
CHEMBL4208	P20618	Proteasome component C5	88.20%	90.00%
CHEMBL340	P08684	Cytochrome P450 3A4	87.14%	91.19%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.18%	85.14%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.17%	96.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.19%	91.11%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.71%	89.50%

Plants that contains it

• Trichocolea tomentella

Cross-Links

• PubChem: 162950186
• LOTUS: LTS0159610
• wikiData: Q105013418