2-Propen-1-one, 1-(2-hydroxyphenyl)-3-phenyl-

Details

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Internal ID 9301f888-215a-415c-b8f0-26a7dc17898b
Taxonomy Phenylpropanoids and polyketides > Linear 1,3-diarylpropanoids > Chalcones and dihydrochalcones > 2-Hydroxychalcones
IUPAC Name 1-(2-hydroxyphenyl)-3-phenylprop-2-en-1-one
SMILES (Canonical) C1=CC=C(C=C1)C=CC(=O)C2=CC=CC=C2O
SMILES (Isomeric) C1=CC=C(C=C1)C=CC(=O)C2=CC=CC=C2O
InChI InChI=1S/C15H12O2/c16-14-9-5-4-8-13(14)15(17)11-10-12-6-2-1-3-7-12/h1-11,16H
InChI Key AETKQQBRKSELEL-UHFFFAOYSA-N
Popularity 63 references in papers

Physical and Chemical Properties

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Molecular Formula C15H12O2
Molecular Weight 224.25 g/mol
Exact Mass 224.083729621 g/mol
Topological Polar Surface Area (TPSA) 37.30 Ų
XlogP 3.90
Atomic LogP (AlogP) 3.29
H-Bond Acceptor 2
H-Bond Donor 1
Rotatable Bonds 3

Synonyms

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6'-hydroxychalcone
SCHEMBL126857
CHEMBL1867065
DTXSID9061627
AETKQQBRKSELEL-UHFFFAOYSA-N
CMLD2_000189
NCGC00017803-04
NCGC00017803-05
PD029079
FT-0612588
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of 2-Propen-1-one, 1-(2-hydroxyphenyl)-3-phenyl-

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 + 0.7915 79.15%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability + 0.6571 65.71%
Subcellular localzation Mitochondria 0.8207 82.07%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9549 95.49%
OATP1B3 inhibitior + 0.9773 97.73%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.5680 56.80%
P-glycoprotein inhibitior - 0.9404 94.04%
P-glycoprotein substrate - 0.9833 98.33%
CYP3A4 substrate - 0.7463 74.63%
CYP2C9 substrate - 0.6211 62.11%
CYP2D6 substrate - 0.8534 85.34%
CYP3A4 inhibition - 0.8872 88.72%
CYP2C9 inhibition - 0.8620 86.20%
CYP2C19 inhibition + 0.8995 89.95%
CYP2D6 inhibition - 0.9231 92.31%
CYP1A2 inhibition + 0.8061 80.61%
CYP2C8 inhibition + 0.4808 48.08%
CYP inhibitory promiscuity + 0.6795 67.95%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.6562 65.62%
Carcinogenicity (trinary) Non-required 0.6075 60.75%
Eye corrosion - 0.9309 93.09%
Eye irritation + 0.9935 99.35%
Skin irritation + 0.7848 78.48%
Skin corrosion - 0.9917 99.17%
Ames mutagenesis - 0.7500 75.00%
Human Ether-a-go-go-Related Gene inhibition - 0.8442 84.42%
Micronuclear + 0.5182 51.82%
Hepatotoxicity - 0.5769 57.69%
skin sensitisation + 0.9525 95.25%
Respiratory toxicity - 0.7556 75.56%
Reproductive toxicity - 0.5444 54.44%
Mitochondrial toxicity - 0.8625 86.25%
Nephrotoxicity - 0.6319 63.19%
Acute Oral Toxicity (c) III 0.6884 68.84%
Estrogen receptor binding + 0.9040 90.40%
Androgen receptor binding + 0.6595 65.95%
Thyroid receptor binding + 0.6024 60.24%
Glucocorticoid receptor binding - 0.5927 59.27%
Aromatase binding + 0.9474 94.74%
PPAR gamma + 0.8536 85.36%
Honey bee toxicity - 0.9513 95.13%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.8100 81.00%
Fish aquatic toxicity + 0.9850 98.50%

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 94.75% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.79% 95.56%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 90.08% 95.50%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 88.87% 94.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.63% 86.33%
CHEMBL3194 P02766 Transthyretin 86.12% 90.71%
CHEMBL2581 P07339 Cathepsin D 83.93% 98.95%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.92% 96.00%

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.
Cryptocarya concinna

Cross-Links

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PubChem 14611
LOTUS LTS0065831
wikiData Q72483489