1-Methoxy-3-[2-(4-methoxyphenyl)ethyl]benzene

Details

Top
Internal ID d9a7b1f5-82f6-4707-87fb-f41af19a99b0
Taxonomy Phenylpropanoids and polyketides > Stilbenes
IUPAC Name 1-methoxy-3-[2-(4-methoxyphenyl)ethyl]benzene
SMILES (Canonical) COC1=CC=C(C=C1)CCC2=CC(=CC=C2)OC
SMILES (Isomeric) COC1=CC=C(C=C1)CCC2=CC(=CC=C2)OC
InChI InChI=1S/C16H18O2/c1-17-15-10-8-13(9-11-15)6-7-14-4-3-5-16(12-14)18-2/h3-5,8-12H,6-7H2,1-2H3
InChI Key RISOXQXSFOVFBL-UHFFFAOYSA-N
Popularity 12 references in papers

Physical and Chemical Properties

Top
Molecular Formula C16H18O2
Molecular Weight 242.31 g/mol
Exact Mass 242.130679813 g/mol
Topological Polar Surface Area (TPSA) 18.50 Ų
XlogP 4.10
Atomic LogP (AlogP) 3.49
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 5

Synonyms

Top
52528-97-9
1-Methoxy-3-[2-(4-methoxyphenyl)ethyl]benzene
CHEMBL477915
SCHEMBL4949653
DTXSID50565553
1-(3-methoxyphenyl)-2-(4-methoxyphenyl)-ethane

2D Structure

Top
2D Structure of 1-Methoxy-3-[2-(4-methoxyphenyl)ethyl]benzene

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 + 0.9398 93.98%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.8806 88.06%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9324 93.24%
OATP1B3 inhibitior + 0.9448 94.48%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.5590 55.90%
P-glycoprotein inhibitior - 0.8302 83.02%
P-glycoprotein substrate + 0.5314 53.14%
CYP3A4 substrate - 0.5672 56.72%
CYP2C9 substrate - 0.5942 59.42%
CYP2D6 substrate + 0.5275 52.75%
CYP3A4 inhibition - 0.8838 88.38%
CYP2C9 inhibition - 0.7945 79.45%
CYP2C19 inhibition + 0.8300 83.00%
CYP2D6 inhibition - 0.8598 85.98%
CYP1A2 inhibition + 0.9192 91.92%
CYP2C8 inhibition + 0.5191 51.91%
CYP inhibitory promiscuity + 0.7483 74.83%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6542 65.42%
Carcinogenicity (trinary) Non-required 0.5538 55.38%
Eye corrosion - 0.7925 79.25%
Eye irritation + 0.9145 91.45%
Skin irritation - 0.7940 79.40%
Skin corrosion - 0.9812 98.12%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3626 36.26%
Micronuclear - 0.8300 83.00%
Hepatotoxicity - 0.7840 78.40%
skin sensitisation - 0.5456 54.56%
Respiratory toxicity - 0.6778 67.78%
Reproductive toxicity + 0.5333 53.33%
Mitochondrial toxicity - 0.8625 86.25%
Nephrotoxicity - 0.7524 75.24%
Acute Oral Toxicity (c) III 0.8648 86.48%
Estrogen receptor binding + 0.7681 76.81%
Androgen receptor binding + 0.7236 72.36%
Thyroid receptor binding + 0.6295 62.95%
Glucocorticoid receptor binding + 0.5566 55.66%
Aromatase binding - 0.5952 59.52%
PPAR gamma - 0.7066 70.66%
Honey bee toxicity - 0.8586 85.86%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.7900 79.00%
Fish aquatic toxicity + 0.7925 79.25%

Targets

Top

Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
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 95.55% 96.09%
CHEMBL2581 P07339 Cathepsin D 94.85% 98.95%
CHEMBL1907 P15144 Aminopeptidase N 94.54% 93.31%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.89% 86.33%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 90.70% 86.92%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.23% 95.56%
CHEMBL240 Q12809 HERG 89.97% 89.76%
CHEMBL226 P30542 Adenosine A1 receptor 89.06% 95.93%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.80% 91.11%
CHEMBL2535 P11166 Glucose transporter 88.63% 98.75%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.25% 94.00%
CHEMBL3192 Q9BY41 Histone deacetylase 8 87.49% 93.99%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 86.91% 92.67%
CHEMBL3401 O75469 Pregnane X receptor 86.72% 94.73%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.13% 99.17%
CHEMBL5203 P33316 dUTP pyrophosphatase 84.88% 99.18%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.49% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.87% 95.89%
CHEMBL4208 P20618 Proteasome component C5 83.40% 90.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.07% 96.95%
CHEMBL2039 P27338 Monoamine oxidase B 82.64% 92.51%
CHEMBL3492 P49721 Proteasome Macropain subunit 81.87% 90.24%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.82% 92.62%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.40% 95.89%

Plants that contains it

Top
Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Corsinia coriandrina
Frullania davurica
Frullania monocera
Radula complanata

Cross-Links

Top
PubChem 14926725
LOTUS LTS0046855
wikiData Q82450710