Dihydropashanone

Details

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Internal ID f9b05341-4c17-4910-8d7a-f764ce6da8bc
Taxonomy Phenylpropanoids and polyketides > Linear 1,3-diarylpropanoids > Chalcones and dihydrochalcones > 2-Hydroxy-dihydrochalcones
IUPAC Name 1-(2,6-dihydroxy-3,4-dimethoxyphenyl)-3-phenylpropan-1-one
SMILES (Canonical) COC1=C(C(=C(C(=C1)O)C(=O)CCC2=CC=CC=C2)O)OC
SMILES (Isomeric) COC1=C(C(=C(C(=C1)O)C(=O)CCC2=CC=CC=C2)O)OC
InChI InChI=1S/C17H18O5/c1-21-14-10-13(19)15(16(20)17(14)22-2)12(18)9-8-11-6-4-3-5-7-11/h3-7,10,19-20H,8-9H2,1-2H3
InChI Key JIPRVIMCAIKNJN-UHFFFAOYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C17H18O5
Molecular Weight 302.32 g/mol
Exact Mass 302.11542367 g/mol
Topological Polar Surface Area (TPSA) 76.00 Ų
XlogP 3.30
Atomic LogP (AlogP) 2.93
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 6

Synonyms

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41997-41-5
1-(2,6-dihydroxy-3,4-dimethoxyphenyl)-3-phenylpropan-1-one
1-(2,6-Dihydroxy-3,4-dimethoxy-phenyl)-3-phenyl-propan-1-one
DTXSID70194804
LMPK12120555
AKOS027445453

2D Structure

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2D Structure of Dihydropashanone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8888 88.88%
Caco-2 + 0.8364 83.64%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability + 0.6143 61.43%
Subcellular localzation Mitochondria 0.8666 86.66%
OATP2B1 inhibitior - 0.8589 85.89%
OATP1B1 inhibitior + 0.8748 87.48%
OATP1B3 inhibitior + 0.9409 94.09%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.4881 48.81%
P-glycoprotein inhibitior - 0.4422 44.22%
P-glycoprotein substrate - 0.7673 76.73%
CYP3A4 substrate - 0.5093 50.93%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7565 75.65%
CYP3A4 inhibition + 0.5674 56.74%
CYP2C9 inhibition + 0.7564 75.64%
CYP2C19 inhibition + 0.9012 90.12%
CYP2D6 inhibition - 0.5994 59.94%
CYP1A2 inhibition + 0.9039 90.39%
CYP2C8 inhibition + 0.8308 83.08%
CYP inhibitory promiscuity + 0.7115 71.15%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8234 82.34%
Carcinogenicity (trinary) Non-required 0.7499 74.99%
Eye corrosion - 0.9718 97.18%
Eye irritation + 0.8250 82.50%
Skin irritation - 0.7288 72.88%
Skin corrosion - 0.8894 88.94%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5286 52.86%
Micronuclear - 0.5923 59.23%
Hepatotoxicity - 0.5964 59.64%
skin sensitisation - 0.8538 85.38%
Respiratory toxicity - 0.7111 71.11%
Reproductive toxicity + 0.6222 62.22%
Mitochondrial toxicity - 0.5875 58.75%
Nephrotoxicity - 0.9001 90.01%
Acute Oral Toxicity (c) III 0.7795 77.95%
Estrogen receptor binding + 0.8488 84.88%
Androgen receptor binding - 0.5614 56.14%
Thyroid receptor binding - 0.5249 52.49%
Glucocorticoid receptor binding + 0.5729 57.29%
Aromatase binding - 0.5163 51.63%
PPAR gamma + 0.7443 74.43%
Honey bee toxicity - 0.9327 93.27%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity - 0.6004 60.04%
Fish aquatic toxicity + 0.8512 85.12%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.36% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.85% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.78% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.80% 99.17%
CHEMBL2581 P07339 Cathepsin D 92.79% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.66% 95.56%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 92.62% 95.50%
CHEMBL1255126 O15151 Protein Mdm4 91.60% 90.20%
CHEMBL4208 P20618 Proteasome component C5 85.59% 90.00%
CHEMBL2535 P11166 Glucose transporter 85.28% 98.75%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 84.52% 94.62%
CHEMBL3401 O75469 Pregnane X receptor 81.58% 94.73%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.01% 94.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 80.24% 99.15%

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.
Lindera erythrocarpa
Miliusa balansae
Miliusa sinensis

Cross-Links

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PubChem 179533
LOTUS LTS0047181
wikiData Q72465933