[2,6-Dimethoxy-4-(3-oxoprop-1-enyl)phenyl] acetate

Details

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Internal ID 2ec95814-909f-4ab0-9881-97a536592ad3
Taxonomy Benzenoids > Phenol esters
IUPAC Name [2,6-dimethoxy-4-(3-oxoprop-1-enyl)phenyl] acetate
SMILES (Canonical) CC(=O)OC1=C(C=C(C=C1OC)C=CC=O)OC
SMILES (Isomeric) CC(=O)OC1=C(C=C(C=C1OC)C=CC=O)OC
InChI InChI=1S/C13H14O5/c1-9(15)18-13-11(16-2)7-10(5-4-6-14)8-12(13)17-3/h4-8H,1-3H3
InChI Key ZUJSHYQIANYKJH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C13H14O5
Molecular Weight 250.25 g/mol
Exact Mass 250.08412354 g/mol
Topological Polar Surface Area (TPSA) 61.80 Ų
XlogP 1.50
Atomic LogP (AlogP) 1.84
H-Bond Acceptor 5
H-Bond Donor 0
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [2,6-Dimethoxy-4-(3-oxoprop-1-enyl)phenyl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9894 98.94%
Caco-2 + 0.8019 80.19%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.7987 79.87%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9200 92.00%
OATP1B3 inhibitior + 0.9698 96.98%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.6194 61.94%
P-glycoprotein inhibitior - 0.8758 87.58%
P-glycoprotein substrate - 0.9376 93.76%
CYP3A4 substrate - 0.5983 59.83%
CYP2C9 substrate - 0.7819 78.19%
CYP2D6 substrate - 0.8629 86.29%
CYP3A4 inhibition - 0.7790 77.90%
CYP2C9 inhibition - 0.9733 97.33%
CYP2C19 inhibition - 0.8545 85.45%
CYP2D6 inhibition - 0.9555 95.55%
CYP1A2 inhibition - 0.5466 54.66%
CYP2C8 inhibition - 0.7150 71.50%
CYP inhibitory promiscuity - 0.7652 76.52%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7189 71.89%
Carcinogenicity (trinary) Non-required 0.6017 60.17%
Eye corrosion - 0.7783 77.83%
Eye irritation + 0.7566 75.66%
Skin irritation - 0.7546 75.46%
Skin corrosion - 0.9670 96.70%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5403 54.03%
Micronuclear + 0.5807 58.07%
Hepatotoxicity + 0.5500 55.00%
skin sensitisation - 0.8836 88.36%
Respiratory toxicity - 0.8444 84.44%
Reproductive toxicity + 0.6947 69.47%
Mitochondrial toxicity - 0.8750 87.50%
Nephrotoxicity - 0.5860 58.60%
Acute Oral Toxicity (c) III 0.4843 48.43%
Estrogen receptor binding + 0.7399 73.99%
Androgen receptor binding - 0.6434 64.34%
Thyroid receptor binding + 0.5211 52.11%
Glucocorticoid receptor binding - 0.6164 61.64%
Aromatase binding + 0.5311 53.11%
PPAR gamma - 0.7577 75.77%
Honey bee toxicity - 0.7973 79.73%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9825 98.25%

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 94.40% 96.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 94.06% 96.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.57% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.69% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.09% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.05% 99.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.26% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 82.76% 94.73%

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.
Diospyros maritima

Cross-Links

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PubChem 71402259
LOTUS LTS0181462
wikiData Q105383731