(3,7-Dimethyl-5-oxoocta-1,3,6-trienyl) 3,4-dimethoxybenzoate

Details

• Internal ID: 88e8ca0b-5b2c-400e-8c42-c8125dd303e8
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Methoxybenzoic acids and derivatives > P-methoxybenzoic acids and derivatives
• IUPAC Name: (3,7-dimethyl-5-oxoocta-1,3,6-trienyl) 3,4-dimethoxybenzoate
• InChI: InChI=1S/C19H22O5/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/h6-12H,1-5H3
• InChI Key: KKBXGDBTOIKAOB-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₂O₅
• Molecular Weight: 330.40 g/mol
• Exact Mass: 330.14672380 g/mol
• Topological Polar Surface Area (TPSA): 61.80 Ų
• XlogP: 4.50
• Atomic LogP (AlogP): 3.86
• H-Bond Acceptor: 5
• 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	+	0.9931	99.31%
Caco-2	+	0.8542	85.42%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Mitochondria	0.8446	84.46%
OATP2B1 inhibitior	-	0.8593	85.93%
OATP1B1 inhibitior	+	0.9135	91.35%
OATP1B3 inhibitior	+	0.9590	95.90%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.8482	84.82%
P-glycoprotein inhibitior	+	0.5987	59.87%
P-glycoprotein substrate	-	0.6847	68.47%
CYP3A4 substrate	+	0.5168	51.68%
CYP2C9 substrate	-	0.7846	78.46%
CYP2D6 substrate	-	0.8801	88.01%
CYP3A4 inhibition	-	0.7797	77.97%
CYP2C9 inhibition	-	0.7153	71.53%
CYP2C19 inhibition	+	0.7602	76.02%
CYP2D6 inhibition	-	0.8985	89.85%
CYP1A2 inhibition	+	0.6905	69.05%
CYP2C8 inhibition	+	0.6799	67.99%
CYP inhibitory promiscuity	-	0.5128	51.28%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6892	68.92%
Carcinogenicity (trinary)	Non-required	0.6022	60.22%
Eye corrosion	-	0.9181	91.81%
Eye irritation	+	0.6810	68.10%
Skin irritation	-	0.7819	78.19%
Skin corrosion	-	0.9808	98.08%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7707	77.07%
Micronuclear	+	0.5374	53.74%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	-	0.7680	76.80%
Respiratory toxicity	-	0.7000	70.00%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	-	0.8750	87.50%
Nephrotoxicity	-	0.7185	71.85%
Acute Oral Toxicity (c)	III	0.5568	55.68%
Estrogen receptor binding	+	0.8795	87.95%
Androgen receptor binding	+	0.5880	58.80%
Thyroid receptor binding	+	0.6662	66.62%
Glucocorticoid receptor binding	+	0.7094	70.94%
Aromatase binding	+	0.6540	65.40%
PPAR gamma	+	0.5569	55.69%
Honey bee toxicity	-	0.8959	89.59%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6618	66.18%
Fish aquatic toxicity	+	0.9931	99.31%

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	92.24%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.16%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.20%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.96%	86.33%
CHEMBL2535	P11166	Glucose transporter	89.25%	98.75%
CHEMBL1255126	O15151	Protein Mdm4	87.83%	90.20%
CHEMBL4208	P20618	Proteasome component C5	87.51%	90.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.60%	92.94%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.24%	91.07%
CHEMBL2581	P07339	Cathepsin D	81.12%	98.95%

Plants that contains it

• Trichocolea tomentella

Cross-Links

• PubChem: 162959889
• LOTUS: LTS0078978
• wikiData: Q105142108