5-[2-(3-Methoxyphenyl)ethyl]benzene-1,3-diol

Details

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Internal ID 2beec1b9-a7f8-4574-982a-8034265d07f9
Taxonomy Phenylpropanoids and polyketides > Stilbenes
IUPAC Name 5-[2-(3-methoxyphenyl)ethyl]benzene-1,3-diol
SMILES (Canonical) COC1=CC=CC(=C1)CCC2=CC(=CC(=C2)O)O
SMILES (Isomeric) COC1=CC=CC(=C1)CCC2=CC(=CC(=C2)O)O
InChI InChI=1S/C15H16O3/c1-18-15-4-2-3-11(9-15)5-6-12-7-13(16)10-14(17)8-12/h2-4,7-10,16-17H,5-6H2,1H3
InChI Key JNOLLWPLUCJHQT-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C15H16O3
Molecular Weight 244.28 g/mol
Exact Mass 244.109944368 g/mol
Topological Polar Surface Area (TPSA) 49.70 Ų
XlogP 3.40
Atomic LogP (AlogP) 2.89
H-Bond Acceptor 3
H-Bond Donor 2
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 5-[2-(3-Methoxyphenyl)ethyl]benzene-1,3-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9503 95.03%
Caco-2 + 0.8919 89.19%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.8777 87.77%
OATP2B1 inhibitior - 0.8563 85.63%
OATP1B1 inhibitior + 0.9171 91.71%
OATP1B3 inhibitior + 0.9579 95.79%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.5749 57.49%
P-glycoprotein inhibitior - 0.9396 93.96%
P-glycoprotein substrate - 0.5629 56.29%
CYP3A4 substrate - 0.5402 54.02%
CYP2C9 substrate - 0.6120 61.20%
CYP2D6 substrate + 0.5079 50.79%
CYP3A4 inhibition + 0.5000 50.00%
CYP2C9 inhibition + 0.6713 67.13%
CYP2C19 inhibition + 0.8926 89.26%
CYP2D6 inhibition - 0.7914 79.14%
CYP1A2 inhibition + 0.8484 84.84%
CYP2C8 inhibition + 0.6769 67.69%
CYP inhibitory promiscuity + 0.8372 83.72%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.7534 75.34%
Carcinogenicity (trinary) Non-required 0.6165 61.65%
Eye corrosion - 0.9521 95.21%
Eye irritation + 0.9746 97.46%
Skin irritation - 0.6427 64.27%
Skin corrosion - 0.7316 73.16%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7926 79.26%
Micronuclear - 0.7500 75.00%
Hepatotoxicity - 0.7625 76.25%
skin sensitisation - 0.8198 81.98%
Respiratory toxicity - 0.6556 65.56%
Reproductive toxicity - 0.6667 66.67%
Mitochondrial toxicity - 0.5625 56.25%
Nephrotoxicity - 0.6703 67.03%
Acute Oral Toxicity (c) III 0.6929 69.29%
Estrogen receptor binding + 0.7866 78.66%
Androgen receptor binding - 0.4937 49.37%
Thyroid receptor binding - 0.5057 50.57%
Glucocorticoid receptor binding + 0.6122 61.22%
Aromatase binding + 0.5992 59.92%
PPAR gamma + 0.7335 73.35%
Honey bee toxicity - 0.9329 93.29%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.6700 67.00%
Fish aquatic toxicity + 0.7335 73.35%

Targets

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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 95.94% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.75% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.85% 91.11%
CHEMBL3231 Q13464 Rho-associated protein kinase 1 91.89% 95.55%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.24% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 89.96% 94.73%
CHEMBL240 Q12809 HERG 89.82% 89.76%
CHEMBL2535 P11166 Glucose transporter 89.67% 98.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.19% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.00% 99.17%
CHEMBL226 P30542 Adenosine A1 receptor 86.79% 95.93%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 85.67% 99.15%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.54% 94.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 85.30% 86.92%
CHEMBL4208 P20618 Proteasome component C5 84.47% 90.00%
CHEMBL1907 P15144 Aminopeptidase N 83.38% 93.31%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.00% 95.89%
CHEMBL5203 P33316 dUTP pyrophosphatase 81.82% 99.18%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.33% 95.89%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.33% 95.50%

Plants that contains it

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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.
Dioscorea oppositifolia

Cross-Links

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PubChem 163079590
LOTUS LTS0274533
wikiData Q105132037