3-(4-acetyloxy-3-methoxyphenyl)prop-2-enyl (Z)-2-methylbut-2-enoate

Details

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Internal ID c7dd5d74-1867-4fcc-a612-c3abff3b928d
Taxonomy Benzenoids > Phenol esters
IUPAC Name 3-(4-acetyloxy-3-methoxyphenyl)prop-2-enyl (Z)-2-methylbut-2-enoate
SMILES (Canonical) CC=C(C)C(=O)OCC=CC1=CC(=C(C=C1)OC(=O)C)OC
SMILES (Isomeric) C/C=C(/C)\C(=O)OCC=CC1=CC(=C(C=C1)OC(=O)C)OC
InChI InChI=1S/C17H20O5/c1-5-12(2)17(19)21-10-6-7-14-8-9-15(22-13(3)18)16(11-14)20-4/h5-9,11H,10H2,1-4H3/b7-6?,12-5-
InChI Key GZZZGYBTVVSDGQ-SOIXGLAESA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C17H20O5
Molecular Weight 304.34 g/mol
Exact Mass 304.13107373 g/mol
Topological Polar Surface Area (TPSA) 61.80 Ų
XlogP 3.20
Atomic LogP (AlogP) 3.14
H-Bond Acceptor 5
H-Bond Donor 0
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-(4-acetyloxy-3-methoxyphenyl)prop-2-enyl (Z)-2-methylbut-2-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9906 99.06%
Caco-2 + 0.8460 84.60%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability + 0.5857 58.57%
Subcellular localzation Mitochondria 0.8450 84.50%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8824 88.24%
OATP1B3 inhibitior + 0.9549 95.49%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.8822 88.22%
P-glycoprotein inhibitior - 0.7220 72.20%
P-glycoprotein substrate - 0.8469 84.69%
CYP3A4 substrate - 0.5000 50.00%
CYP2C9 substrate - 0.5976 59.76%
CYP2D6 substrate - 0.8824 88.24%
CYP3A4 inhibition - 0.6920 69.20%
CYP2C9 inhibition - 0.5051 50.51%
CYP2C19 inhibition + 0.6588 65.88%
CYP2D6 inhibition - 0.8982 89.82%
CYP1A2 inhibition + 0.6824 68.24%
CYP2C8 inhibition + 0.4845 48.45%
CYP inhibitory promiscuity + 0.6396 63.96%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7148 71.48%
Carcinogenicity (trinary) Non-required 0.6545 65.45%
Eye corrosion - 0.9683 96.83%
Eye irritation - 0.6349 63.49%
Skin irritation - 0.8125 81.25%
Skin corrosion - 0.9840 98.40%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7091 70.91%
Micronuclear + 0.5106 51.06%
Hepatotoxicity + 0.7250 72.50%
skin sensitisation - 0.6147 61.47%
Respiratory toxicity - 0.8667 86.67%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity - 0.9125 91.25%
Nephrotoxicity + 0.5000 50.00%
Acute Oral Toxicity (c) III 0.6696 66.96%
Estrogen receptor binding + 0.8091 80.91%
Androgen receptor binding - 0.4842 48.42%
Thyroid receptor binding + 0.6371 63.71%
Glucocorticoid receptor binding + 0.6762 67.62%
Aromatase binding + 0.6702 67.02%
PPAR gamma - 0.8247 82.47%
Honey bee toxicity - 0.7668 76.68%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity + 0.5593 55.93%
Fish aquatic toxicity + 0.9874 98.74%

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 96.64% 96.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.54% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.04% 86.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.54% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.09% 99.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.96% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.08% 95.56%
CHEMBL2535 P11166 Glucose transporter 87.14% 98.75%
CHEMBL4208 P20618 Proteasome component C5 83.86% 90.00%
CHEMBL3401 O75469 Pregnane X receptor 81.57% 94.73%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.56% 94.45%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.37% 96.95%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 81.06% 89.62%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.29% 95.50%
CHEMBL5925 P22413 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 80.18% 92.38%
CHEMBL2581 P07339 Cathepsin D 80.07% 98.95%

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.
Diplostephium floribundum
Laggera alata

Cross-Links

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PubChem 129716384
LOTUS LTS0038099
wikiData Q105024755