3-Hydroxy-1-(5-methoxy-1-benzofuran-6-yl)propan-1-one

Details

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Internal ID 5e05c117-2fdd-4295-be04-2b8853abc711
Taxonomy Organoheterocyclic compounds > Benzofurans
IUPAC Name 3-hydroxy-1-(5-methoxy-1-benzofuran-6-yl)propan-1-one
SMILES (Canonical) COC1=C(C=C2C(=C1)C=CO2)C(=O)CCO
SMILES (Isomeric) COC1=C(C=C2C(=C1)C=CO2)C(=O)CCO
InChI InChI=1S/C12H12O4/c1-15-12-6-8-3-5-16-11(8)7-9(12)10(14)2-4-13/h3,5-7,13H,2,4H2,1H3
InChI Key XGQYMJRTEBDNND-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C12H12O4
Molecular Weight 220.22 g/mol
Exact Mass 220.07355886 g/mol
Topological Polar Surface Area (TPSA) 59.70 Ų
XlogP 1.20
Atomic LogP (AlogP) 2.01
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-Hydroxy-1-(5-methoxy-1-benzofuran-6-yl)propan-1-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9957 99.57%
Caco-2 + 0.7957 79.57%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability + 0.6286 62.86%
Subcellular localzation Mitochondria 0.7634 76.34%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9382 93.82%
OATP1B3 inhibitior + 0.9723 97.23%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior - 0.7740 77.40%
P-glycoprotein inhibitior - 0.9329 93.29%
P-glycoprotein substrate - 0.9021 90.21%
CYP3A4 substrate - 0.6232 62.32%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7157 71.57%
CYP3A4 inhibition - 0.8539 85.39%
CYP2C9 inhibition - 0.7693 76.93%
CYP2C19 inhibition - 0.5319 53.19%
CYP2D6 inhibition - 0.9138 91.38%
CYP1A2 inhibition + 0.7705 77.05%
CYP2C8 inhibition - 0.5989 59.89%
CYP inhibitory promiscuity - 0.6358 63.58%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.5986 59.86%
Eye corrosion - 0.9746 97.46%
Eye irritation + 0.7257 72.57%
Skin irritation - 0.7256 72.56%
Skin corrosion - 0.9646 96.46%
Ames mutagenesis - 0.6654 66.54%
Human Ether-a-go-go-Related Gene inhibition - 0.5545 55.45%
Micronuclear - 0.5982 59.82%
Hepatotoxicity - 0.5910 59.10%
skin sensitisation - 0.7826 78.26%
Respiratory toxicity - 0.6556 65.56%
Reproductive toxicity + 0.6889 68.89%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity + 0.4817 48.17%
Acute Oral Toxicity (c) III 0.6241 62.41%
Estrogen receptor binding - 0.5053 50.53%
Androgen receptor binding - 0.7361 73.61%
Thyroid receptor binding - 0.7817 78.17%
Glucocorticoid receptor binding - 0.6620 66.20%
Aromatase binding - 0.5494 54.94%
PPAR gamma + 0.7629 76.29%
Honey bee toxicity - 0.9537 95.37%
Biodegradation - 0.5500 55.00%
Crustacea aquatic toxicity - 0.7604 76.04%
Fish aquatic toxicity - 0.5899 58.99%

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 94.01% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.75% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.02% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.69% 86.33%
CHEMBL2581 P07339 Cathepsin D 87.01% 98.95%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.90% 96.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.68% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.95% 95.56%
CHEMBL4208 P20618 Proteasome component C5 81.97% 90.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 81.21% 86.92%
CHEMBL1255126 O15151 Protein Mdm4 81.03% 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.
Codonopsis lanceolata

Cross-Links

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PubChem 56964235
LOTUS LTS0251743
wikiData Q105327767