3-(3,4-Dimethoxyphenyl)propyl 3-(3,4-dimethoxyphenyl)propanoate

Details

• Internal ID: 976cc56a-363d-41e0-9234-9a06b9cfdcf4
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Methoxybenzenes > Dimethoxybenzenes
• IUPAC Name: 3-(3,4-dimethoxyphenyl)propyl 3-(3,4-dimethoxyphenyl)propanoate
• SMILES (Canonical): COC1=C(C=C(C=C1)CCCOC(=O)CCC2=CC(=C(C=C2)OC)OC)OC
• SMILES (Isomeric): COC1=C(C=C(C=C1)CCCOC(=O)CCC2=CC(=C(C=C2)OC)OC)OC
• InChI: InChI=1S/C22H28O6/c1-24-18-10-7-16(14-20(18)26-3)6-5-13-28-22(23)12-9-17-8-11-19(25-2)21(15-17)27-4/h7-8,10-11,14-15H,5-6,9,12-13H2,1-4H3
• InChI Key: SMPBPOTWROHQRV-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₈O₆
• Molecular Weight: 388.50 g/mol
• Exact Mass: 388.18858861 g/mol
• Topological Polar Surface Area (TPSA): 63.20 Ų
• XlogP: 4.20
• Atomic LogP (AlogP): 3.83
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 11

Synonyms

• 3-(3,4-dimethoxyphenyl)propyl 3-(3,4-dimethoxyphenyl)propanoate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9905	99.05%
Caco-2	+	0.7483	74.83%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.9578	95.78%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8750	87.50%
OATP1B3 inhibitior	+	0.9378	93.78%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.9594	95.94%
P-glycoprotein inhibitior	+	0.8345	83.45%
P-glycoprotein substrate	-	0.6046	60.46%
CYP3A4 substrate	+	0.5711	57.11%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.7516	75.16%
CYP3A4 inhibition	-	0.5793	57.93%
CYP2C9 inhibition	+	0.6870	68.70%
CYP2C19 inhibition	+	0.8816	88.16%
CYP2D6 inhibition	-	0.9279	92.79%
CYP1A2 inhibition	+	0.8285	82.85%
CYP2C8 inhibition	+	0.8799	87.99%
CYP inhibitory promiscuity	+	0.6123	61.23%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8043	80.43%
Carcinogenicity (trinary)	Non-required	0.6768	67.68%
Eye corrosion	-	0.9849	98.49%
Eye irritation	-	0.7278	72.78%
Skin irritation	-	0.9376	93.76%
Skin corrosion	-	0.9936	99.36%
Ames mutagenesis	-	0.8600	86.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8996	89.96%
Micronuclear	-	0.8108	81.08%
Hepatotoxicity	-	0.7359	73.59%
skin sensitisation	-	0.9454	94.54%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	-	0.5333	53.33%
Mitochondrial toxicity	-	0.9625	96.25%
Nephrotoxicity	-	0.7640	76.40%
Acute Oral Toxicity (c)	III	0.7505	75.05%
Estrogen receptor binding	+	0.7874	78.74%
Androgen receptor binding	+	0.6214	62.14%
Thyroid receptor binding	+	0.6847	68.47%
Glucocorticoid receptor binding	+	0.7736	77.36%
Aromatase binding	+	0.7202	72.02%
PPAR gamma	+	0.5743	57.43%
Honey bee toxicity	-	0.9498	94.98%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5048	50.48%
Fish aquatic toxicity	+	0.9869	98.69%

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	98.47%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.13%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.45%	86.33%
CHEMBL2581	P07339	Cathepsin D	92.69%	98.95%
CHEMBL2535	P11166	Glucose transporter	87.02%	98.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.32%	94.45%
CHEMBL1255126	O15151	Protein Mdm4	86.14%	90.20%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.50%	90.71%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.57%	96.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.43%	91.11%

Plants that contains it

• Achillea crithmifolia
• Achillea micrantha
• Achillea pseudoaleppica
• Achillea setacea
• Achillea sintenisii
• Achillea teretifolia
• Achillea vermicularis
• Cladanthus arabicus
• Piper sintenense

Cross-Links

• PubChem: 9977571
• LOTUS: LTS0151985
• wikiData: Q104402647