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

Details

• Internal ID: f31a6757-c194-4966-a1d9-11e33b13c2a8
• 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-3,6-dienyl) 3,4-dimethoxybenzoate
• SMILES (Canonical): CC(=CC(=O)C=C(C)CCOC(=O)C1=CC(=C(C=C1)OC)OC)C
• SMILES (Isomeric): CC(=CC(=O)C=C(C)CCOC(=O)C1=CC(=C(C=C1)OC)OC)C
• InChI: InChI=1S/C19H24O5/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/h6-7,10-12H,8-9H2,1-5H3
• InChI Key: BJMCAZDQBKCTQW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₄O₅
• Molecular Weight: 332.40 g/mol
• Exact Mass: 332.16237386 g/mol
• Topological Polar Surface Area (TPSA): 61.80 Ų
• XlogP: 4.40
• Atomic LogP (AlogP): 3.73
• H-Bond Acceptor: 5
• 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	+	0.9940	99.40%
Caco-2	+	0.8657	86.57%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8856	88.56%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9338	93.38%
OATP1B3 inhibitior	+	0.9373	93.73%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.8076	80.76%
P-glycoprotein inhibitior	+	0.6100	61.00%
P-glycoprotein substrate	-	0.6790	67.90%
CYP3A4 substrate	-	0.5111	51.11%
CYP2C9 substrate	-	0.5665	56.65%
CYP2D6 substrate	-	0.8723	87.23%
CYP3A4 inhibition	-	0.6296	62.96%
CYP2C9 inhibition	+	0.5000	50.00%
CYP2C19 inhibition	+	0.7214	72.14%
CYP2D6 inhibition	-	0.8090	80.90%
CYP1A2 inhibition	+	0.8184	81.84%
CYP2C8 inhibition	+	0.6606	66.06%
CYP inhibitory promiscuity	-	0.6773	67.73%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6799	67.99%
Carcinogenicity (trinary)	Non-required	0.6162	61.62%
Eye corrosion	-	0.9841	98.41%
Eye irritation	-	0.4889	48.89%
Skin irritation	-	0.8669	86.69%
Skin corrosion	-	0.9807	98.07%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6474	64.74%
Micronuclear	-	0.8126	81.26%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.6037	60.37%
Respiratory toxicity	-	0.7222	72.22%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	-	0.9000	90.00%
Nephrotoxicity	-	0.7111	71.11%
Acute Oral Toxicity (c)	III	0.5032	50.32%
Estrogen receptor binding	+	0.8229	82.29%
Androgen receptor binding	+	0.7085	70.85%
Thyroid receptor binding	+	0.5274	52.74%
Glucocorticoid receptor binding	+	0.7392	73.92%
Aromatase binding	-	0.5249	52.49%
PPAR gamma	+	0.5621	56.21%
Honey bee toxicity	-	0.9266	92.66%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6866	68.66%
Fish aquatic toxicity	+	0.9909	99.09%

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	96.23%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.09%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.75%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.66%	96.00%
CHEMBL4208	P20618	Proteasome component C5	86.58%	90.00%
CHEMBL2535	P11166	Glucose transporter	86.55%	98.75%
CHEMBL1255126	O15151	Protein Mdm4	82.74%	90.20%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.23%	91.07%
CHEMBL2581	P07339	Cathepsin D	81.94%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.76%	91.11%

Plants that contains it

• Trichocolea tomentella

Cross-Links

• PubChem: 85937540
• LOTUS: LTS0265753
• wikiData: Q104937170