3-[4-Methoxy-3-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-ol

Details

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Internal ID 97373692-72b9-4459-8579-c58156af439f
Taxonomy Phenylpropanoids and polyketides > Cinnamyl alcohols
IUPAC Name 3-[4-methoxy-3-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-ol
SMILES (Canonical) CC(=CCOC1=C(C=CC(=C1)C=CCO)OC)C
SMILES (Isomeric) CC(=CCOC1=C(C=CC(=C1)C=CCO)OC)C
InChI InChI=1S/C15H20O3/c1-12(2)8-10-18-15-11-13(5-4-9-16)6-7-14(15)17-3/h4-8,11,16H,9-10H2,1-3H3
InChI Key OHYNDJJEQNDIQL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C15H20O3
Molecular Weight 248.32 g/mol
Exact Mass 248.14124450 g/mol
Topological Polar Surface Area (TPSA) 38.70 Ų
XlogP 3.10
Atomic LogP (AlogP) 3.05
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[4-Methoxy-3-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9948 99.48%
Caco-2 + 0.9528 95.28%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability + 0.6714 67.14%
Subcellular localzation Mitochondria 0.8455 84.55%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9411 94.11%
OATP1B3 inhibitior + 0.9557 95.57%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior - 0.5475 54.75%
P-glycoprotein inhibitior - 0.9417 94.17%
P-glycoprotein substrate - 0.8744 87.44%
CYP3A4 substrate - 0.5589 55.89%
CYP2C9 substrate - 0.6000 60.00%
CYP2D6 substrate - 0.7169 71.69%
CYP3A4 inhibition - 0.5551 55.51%
CYP2C9 inhibition - 0.7898 78.98%
CYP2C19 inhibition - 0.5212 52.12%
CYP2D6 inhibition - 0.8464 84.64%
CYP1A2 inhibition + 0.5715 57.15%
CYP2C8 inhibition - 0.5621 56.21%
CYP inhibitory promiscuity - 0.5594 55.94%
UGT catelyzed - 0.8000 80.00%
Carcinogenicity (binary) - 0.7978 79.78%
Carcinogenicity (trinary) Non-required 0.7090 70.90%
Eye corrosion - 0.9519 95.19%
Eye irritation + 0.8157 81.57%
Skin irritation - 0.6501 65.01%
Skin corrosion - 0.9283 92.83%
Ames mutagenesis - 0.8400 84.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3636 36.36%
Micronuclear - 0.8519 85.19%
Hepatotoxicity - 0.5447 54.47%
skin sensitisation + 0.5554 55.54%
Respiratory toxicity - 0.7333 73.33%
Reproductive toxicity + 0.6556 65.56%
Mitochondrial toxicity - 0.7125 71.25%
Nephrotoxicity - 0.5740 57.40%
Acute Oral Toxicity (c) III 0.8035 80.35%
Estrogen receptor binding - 0.5099 50.99%
Androgen receptor binding + 0.5907 59.07%
Thyroid receptor binding + 0.5139 51.39%
Glucocorticoid receptor binding - 0.6274 62.74%
Aromatase binding + 0.6248 62.48%
PPAR gamma - 0.5000 50.00%
Honey bee toxicity - 0.9353 93.53%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.9180 91.80%

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
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 97.06% 96.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.44% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.14% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.40% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.01% 99.17%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 88.54% 89.62%
CHEMBL4208 P20618 Proteasome component C5 87.71% 90.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.61% 94.45%
CHEMBL3492 P49721 Proteasome Macropain subunit 84.97% 90.24%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.48% 96.95%
CHEMBL5925 P22413 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 80.79% 92.38%
CHEMBL1255126 O15151 Protein Mdm4 80.43% 90.20%

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.
Zanthoxylum integrifoliolum

Cross-Links

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PubChem 163079433
LOTUS LTS0063273
wikiData Q105192389