1-(2-Hydroxy-4,6-dimethoxyphenyl)but-2-en-1-one

Details

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Internal ID 5fc01cd6-58f9-489b-9709-bc98db906152
Taxonomy Benzenoids > Phenols > Methoxyphenols
IUPAC Name 1-(2-hydroxy-4,6-dimethoxyphenyl)but-2-en-1-one
SMILES (Canonical) CC=CC(=O)C1=C(C=C(C=C1OC)OC)O
SMILES (Isomeric) CC=CC(=O)C1=C(C=C(C=C1OC)OC)O
InChI InChI=1S/C12H14O4/c1-4-5-9(13)12-10(14)6-8(15-2)7-11(12)16-3/h4-7,14H,1-3H3
InChI Key ZKVIBKWHKHBWPT-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C12H14O4
Molecular Weight 222.24 g/mol
Exact Mass 222.08920892 g/mol
Topological Polar Surface Area (TPSA) 55.80 Ų
XlogP 2.60
Atomic LogP (AlogP) 2.17
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

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DTXSID30702565
62995-12-4

2D Structure

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2D Structure of 1-(2-Hydroxy-4,6-dimethoxyphenyl)but-2-en-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 + 0.9944 99.44%
Caco-2 + 0.7297 72.97%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.8737 87.37%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9065 90.65%
OATP1B3 inhibitior + 0.9845 98.45%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.8077 80.77%
P-glycoprotein inhibitior - 0.9185 91.85%
P-glycoprotein substrate - 0.9343 93.43%
CYP3A4 substrate - 0.5939 59.39%
CYP2C9 substrate - 0.7931 79.31%
CYP2D6 substrate - 0.8493 84.93%
CYP3A4 inhibition - 0.6256 62.56%
CYP2C9 inhibition - 0.9862 98.62%
CYP2C19 inhibition - 0.7123 71.23%
CYP2D6 inhibition - 0.9449 94.49%
CYP1A2 inhibition - 0.6024 60.24%
CYP2C8 inhibition + 0.4510 45.10%
CYP inhibitory promiscuity - 0.6170 61.70%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.6960 69.60%
Carcinogenicity (trinary) Non-required 0.6832 68.32%
Eye corrosion - 0.5878 58.78%
Eye irritation + 0.9514 95.14%
Skin irritation + 0.5000 50.00%
Skin corrosion - 0.9802 98.02%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5549 55.49%
Micronuclear - 0.5067 50.67%
Hepatotoxicity - 0.5000 50.00%
skin sensitisation - 0.7970 79.70%
Respiratory toxicity - 0.7778 77.78%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity - 0.8875 88.75%
Nephrotoxicity + 0.5519 55.19%
Acute Oral Toxicity (c) III 0.5844 58.44%
Estrogen receptor binding + 0.6477 64.77%
Androgen receptor binding - 0.6163 61.63%
Thyroid receptor binding + 0.5280 52.80%
Glucocorticoid receptor binding - 0.6014 60.14%
Aromatase binding + 0.6455 64.55%
PPAR gamma + 0.5778 57.78%
Honey bee toxicity - 0.9184 91.84%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity - 0.5655 56.55%
Fish aquatic toxicity + 0.9521 95.21%

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 94.62% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.45% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.27% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.72% 99.17%
CHEMBL4208 P20618 Proteasome component C5 89.45% 90.00%
CHEMBL3194 P02766 Transthyretin 86.62% 90.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.52% 86.33%
CHEMBL2535 P11166 Glucose transporter 84.26% 98.75%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.04% 95.50%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 83.84% 99.15%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.96% 91.07%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.60% 85.14%

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.
Hymenophyton flabellatum
Pogostemon stellatus

Cross-Links

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PubChem 53440428
LOTUS LTS0268847
wikiData Q82634494