O-Methylodoratol

Details

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Internal ID fce2099e-c938-46d1-bf3f-e4f861960a41
Taxonomy Phenylpropanoids and polyketides > Linear 1,3-diarylpropanoids
IUPAC Name 1-(2,4-dimethoxyphenyl)-2-hydroxy-3-(4-methoxyphenyl)propan-1-one
SMILES (Canonical) COC1=CC=C(C=C1)CC(C(=O)C2=C(C=C(C=C2)OC)OC)O
SMILES (Isomeric) COC1=CC=C(C=C1)CC(C(=O)C2=C(C=C(C=C2)OC)OC)O
InChI InChI=1S/C18H20O5/c1-21-13-6-4-12(5-7-13)10-16(19)18(20)15-9-8-14(22-2)11-17(15)23-3/h4-9,11,16,19H,10H2,1-3H3
InChI Key PQWHNGRYDDJGPN-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C18H20O5
Molecular Weight 316.30 g/mol
Exact Mass 316.13107373 g/mol
Topological Polar Surface Area (TPSA) 65.00 Ų
XlogP 2.90
Atomic LogP (AlogP) 2.50
H-Bond Acceptor 5
H-Bond Donor 1
Rotatable Bonds 7

Synonyms

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2'-O-Methylodoratol
Methylodoratol
94943-13-2
1-(2,4-dimethoxyphenyl)-2-hydroxy-3-(4-methoxyphenyl)propan-1-one
77412-29-4
C09774
CHEBI:847
DTXSID50915211
LMPK12120573
Q27105370
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of O-Methylodoratol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9921 99.21%
Caco-2 + 0.9220 92.20%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability + 0.6286 62.86%
Subcellular localzation Mitochondria 0.8687 86.87%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9413 94.13%
OATP1B3 inhibitior + 0.9124 91.24%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.7644 76.44%
P-glycoprotein inhibitior + 0.7400 74.00%
P-glycoprotein substrate - 0.8047 80.47%
CYP3A4 substrate - 0.5614 56.14%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate + 0.3488 34.88%
CYP3A4 inhibition - 0.7705 77.05%
CYP2C9 inhibition - 0.9768 97.68%
CYP2C19 inhibition + 0.6735 67.35%
CYP2D6 inhibition - 0.7403 74.03%
CYP1A2 inhibition + 0.6258 62.58%
CYP2C8 inhibition - 0.7266 72.66%
CYP inhibitory promiscuity - 0.6458 64.58%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.8011 80.11%
Carcinogenicity (trinary) Non-required 0.6971 69.71%
Eye corrosion - 0.9722 97.22%
Eye irritation + 0.6106 61.06%
Skin irritation - 0.7722 77.22%
Skin corrosion - 0.9851 98.51%
Ames mutagenesis - 0.8300 83.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4066 40.66%
Micronuclear + 0.5668 56.68%
Hepatotoxicity - 0.7928 79.28%
skin sensitisation - 0.8903 89.03%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.5667 56.67%
Mitochondrial toxicity - 0.8500 85.00%
Nephrotoxicity - 0.7562 75.62%
Acute Oral Toxicity (c) III 0.6426 64.26%
Estrogen receptor binding + 0.8583 85.83%
Androgen receptor binding + 0.6838 68.38%
Thyroid receptor binding + 0.6812 68.12%
Glucocorticoid receptor binding + 0.7631 76.31%
Aromatase binding + 0.5743 57.43%
PPAR gamma + 0.7559 75.59%
Honey bee toxicity - 0.9415 94.15%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.7500 75.00%
Fish aquatic toxicity + 0.8867 88.67%

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 98.22% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.81% 98.95%
CHEMBL2535 P11166 Glucose transporter 92.72% 98.75%
CHEMBL4208 P20618 Proteasome component C5 92.70% 90.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 91.82% 95.50%
CHEMBL3492 P49721 Proteasome Macropain subunit 89.96% 90.24%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.67% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.61% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.47% 99.17%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 87.90% 96.95%
CHEMBL1255126 O15151 Protein Mdm4 87.21% 90.20%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.58% 94.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.11% 92.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.08% 86.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.07% 96.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 83.54% 97.21%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.59% 95.89%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.02% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.68% 94.45%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 80.59% 92.29%

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.
Cydonia oblonga
Lathyrus odoratus
Zollernia paraensis

Cross-Links

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PubChem 442421
LOTUS LTS0056774
wikiData Q105028011