O-Methylpongamol

Details

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Internal ID 5357da32-1c4c-4265-bc00-8d6118e81c2c
Taxonomy Phenylpropanoids and polyketides > Linear 1,3-diarylpropanoids > Chalcones and dihydrochalcones > Furanochalcones
IUPAC Name (Z)-3-methoxy-1-(4-methoxy-1-benzofuran-5-yl)-3-phenylprop-2-en-1-one
SMILES (Canonical) COC1=C(C=CC2=C1C=CO2)C(=O)C=C(C3=CC=CC=C3)OC
SMILES (Isomeric) COC1=C(C=CC2=C1C=CO2)C(=O)/C=C(/C3=CC=CC=C3)\OC
InChI InChI=1S/C19H16O4/c1-21-18(13-6-4-3-5-7-13)12-16(20)14-8-9-17-15(10-11-23-17)19(14)22-2/h3-12H,1-2H3/b18-12-
InChI Key AZSIHEYWWIVBPP-PDGQHHTCSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C19H16O4
Molecular Weight 308.30 g/mol
Exact Mass 308.10485899 g/mol
Topological Polar Surface Area (TPSA) 48.70 Ų
XlogP 3.80
Atomic LogP (AlogP) 4.31
H-Bond Acceptor 4
H-Bond Donor 0
Rotatable Bonds 5

Synonyms

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CHEBI:169771
LMPK12120374
(Z)-3-methoxy-1-(4-methoxy-1-benzofuran-5-yl)-3-phenylprop-2-en-1-one
(Z)-3-methoxy-1-(4-methoxy-1-benzouran-5-yl)-3-phenylprop-2-en-1-one
80158-88-9

2D Structure

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2D Structure of O-Methylpongamol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 + 0.8991 89.91%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Mitochondria 0.6827 68.27%
OATP2B1 inhibitior - 0.8605 86.05%
OATP1B1 inhibitior + 0.9259 92.59%
OATP1B3 inhibitior + 0.9914 99.14%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.7243 72.43%
P-glycoprotein inhibitior + 0.8477 84.77%
P-glycoprotein substrate - 0.9019 90.19%
CYP3A4 substrate - 0.5206 52.06%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8051 80.51%
CYP3A4 inhibition + 0.7609 76.09%
CYP2C9 inhibition + 0.6589 65.89%
CYP2C19 inhibition + 0.9609 96.09%
CYP2D6 inhibition - 0.8515 85.15%
CYP1A2 inhibition + 0.9874 98.74%
CYP2C8 inhibition + 0.6024 60.24%
CYP inhibitory promiscuity + 0.9806 98.06%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Danger 0.4375 43.75%
Eye corrosion - 0.9718 97.18%
Eye irritation - 0.7178 71.78%
Skin irritation - 0.7474 74.74%
Skin corrosion - 0.9825 98.25%
Ames mutagenesis - 0.5570 55.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7992 79.92%
Micronuclear + 0.8159 81.59%
Hepatotoxicity + 0.5284 52.84%
skin sensitisation - 0.6983 69.83%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity - 0.7935 79.35%
Acute Oral Toxicity (c) II 0.4290 42.90%
Estrogen receptor binding + 0.9249 92.49%
Androgen receptor binding + 0.9228 92.28%
Thyroid receptor binding + 0.6057 60.57%
Glucocorticoid receptor binding + 0.8508 85.08%
Aromatase binding + 0.8411 84.11%
PPAR gamma + 0.5784 57.84%
Honey bee toxicity - 0.9173 91.73%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9912 99.12%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.84% 91.11%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.83% 99.23%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 91.95% 87.67%
CHEMBL2535 P11166 Glucose transporter 91.58% 98.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.41% 95.56%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 90.94% 95.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.44% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.48% 86.33%
CHEMBL221 P23219 Cyclooxygenase-1 86.30% 90.17%
CHEMBL2581 P07339 Cathepsin D 85.76% 98.95%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.57% 96.00%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 81.52% 81.11%
CHEMBL5028 O14672 ADAM10 81.18% 97.50%
CHEMBL3401 O75469 Pregnane X receptor 81.00% 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.
Lonchocarpus heptaphyllus
Ruta graveolens
Tephrosia purpurea

Cross-Links

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PubChem 5319759
NPASS NPC252256
LOTUS LTS0147143
wikiData Q76303571