1-(5-Hydroxy-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one
| Internal ID | ec0269ba-3c41-4fd1-b122-4bd173d4c7d8 |
| Taxonomy | Phenylpropanoids and polyketides > Linear 1,3-diarylpropanoids > Chalcones and dihydrochalcones > 2-Hydroxychalcones |
| IUPAC Name | 1-(5-hydroxy-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one |
| SMILES (Canonical) | CC1(CCC2=C(C(=C(C=C2O1)OC)C(=O)C=CC3=CC=C(C=C3)O)O)C |
| SMILES (Isomeric) | CC1(CCC2=C(C(=C(C=C2O1)OC)C(=O)C=CC3=CC=C(C=C3)O)O)C |
| InChI | InChI=1S/C21H22O5/c1-21(2)11-10-15-17(26-21)12-18(25-3)19(20(15)24)16(23)9-6-13-4-7-14(22)8-5-13/h4-9,12,22,24H,10-11H2,1-3H3 |
| InChI Key | DCKAGTTYZUDEDQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H22O5 |
| Molecular Weight | 354.40 g/mol |
| Exact Mass | 354.14672380 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 4.11 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9840 | 98.40% |
| Caco-2 | + | 0.8267 | 82.67% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7903 | 79.03% |
| OATP2B1 inhibitior | - | 0.8637 | 86.37% |
| OATP1B1 inhibitior | + | 0.8873 | 88.73% |
| OATP1B3 inhibitior | + | 0.9562 | 95.62% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8571 | 85.71% |
| BSEP inhibitior | + | 0.9145 | 91.45% |
| P-glycoprotein inhibitior | + | 0.7409 | 74.09% |
| P-glycoprotein substrate | - | 0.7771 | 77.71% |
| CYP3A4 substrate | + | 0.6252 | 62.52% |
| CYP2C9 substrate | - | 0.8038 | 80.38% |
| CYP2D6 substrate | - | 0.8304 | 83.04% |
| CYP3A4 inhibition | - | 0.5751 | 57.51% |
| CYP2C9 inhibition | - | 0.6825 | 68.25% |
| CYP2C19 inhibition | - | 0.5248 | 52.48% |
| CYP2D6 inhibition | - | 0.7445 | 74.45% |
| CYP1A2 inhibition | + | 0.8691 | 86.91% |
| CYP2C8 inhibition | + | 0.8361 | 83.61% |
| CYP inhibitory promiscuity | - | 0.6170 | 61.70% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6211 | 62.11% |
| Eye corrosion | - | 0.9907 | 99.07% |
| Eye irritation | + | 0.6759 | 67.59% |
| Skin irritation | - | 0.7478 | 74.78% |
| Skin corrosion | - | 0.9311 | 93.11% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7044 | 70.44% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.6610 | 66.10% |
| skin sensitisation | - | 0.8484 | 84.84% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.6978 | 69.78% |
| Acute Oral Toxicity (c) | III | 0.5764 | 57.64% |
| Estrogen receptor binding | + | 0.9235 | 92.35% |
| Androgen receptor binding | + | 0.7641 | 76.41% |
| Thyroid receptor binding | + | 0.6730 | 67.30% |
| Glucocorticoid receptor binding | + | 0.8196 | 81.96% |
| Aromatase binding | + | 0.7195 | 71.95% |
| PPAR gamma | + | 0.8631 | 86.31% |
| Honey bee toxicity | - | 0.8209 | 82.09% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5755 | 57.55% |
| Fish aquatic toxicity | + | 0.9778 | 97.78% |
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 | 99.59% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.78% | 96.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 96.30% | 93.99% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.18% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.77% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.91% | 95.56% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 91.53% | 91.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.36% | 89.00% |
| CHEMBL3194 | P02766 | Transthyretin | 88.49% | 90.71% |
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 87.28% | 98.21% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 87.06% | 89.67% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.68% | 96.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 85.66% | 89.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.37% | 98.75% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.23% | 95.50% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 84.86% | 93.10% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.03% | 98.95% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 83.91% | 89.44% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.30% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.88% | 99.17% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 82.39% | 85.49% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.15% | 97.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.03% | 91.07% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.10% | 90.71% |
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.
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| PubChem | 73797067 |
| NPASS | NPC206544 |
| LOTUS | LTS0070248 |
| wikiData | Q104975457 |