6-[[3-(2,4-Dihydroxy-6-methylbenzoyl)-4,5,7-trihydroxynaphthalen-2-yl]methyl]-4-hydroxypyran-2-one
| Internal ID | f11623af-7ee7-498d-ae31-23874b8b79fd |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzophenones |
| IUPAC Name | 6-[[3-(2,4-dihydroxy-6-methylbenzoyl)-4,5,7-trihydroxynaphthalen-2-yl]methyl]-4-hydroxypyran-2-one |
| SMILES (Canonical) | CC1=CC(=CC(=C1C(=O)C2=C(C3=C(C=C(C=C3C=C2CC4=CC(=CC(=O)O4)O)O)O)O)O)O |
| SMILES (Isomeric) | CC1=CC(=CC(=C1C(=O)C2=C(C3=C(C=C(C=C3C=C2CC4=CC(=CC(=O)O4)O)O)O)O)O)O |
| InChI | InChI=1S/C24H18O9/c1-10-2-13(25)7-17(28)20(10)23(31)22-12(5-16-6-15(27)9-19(30)33-16)3-11-4-14(26)8-18(29)21(11)24(22)32/h2-4,6-9,25-29,32H,5H2,1H3 |
| InChI Key | PFYRXVPFLPYTPK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H18O9 |
| Molecular Weight | 450.40 g/mol |
| Exact Mass | 450.09508215 g/mol |
| Topological Polar Surface Area (TPSA) | 165.00 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 3.16 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 6-[[3-(2,4-Dihydroxy-6-methylbenzoyl)-4,5,7-trihydroxynaphthalen-2-yl]methyl]-4-hydroxypyran-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/6-3-24-dihydroxy-6-methylbenzoyl-457-trihydroxynaphthalen-2-ylmethyl-4-hydroxypyran-2-one.jpg "2D Structure of 6-[[3-(2,4-Dihydroxy-6-methylbenzoyl)-4,5,7-trihydroxynaphthalen-2-yl]methyl]-4-hydroxypyran-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7399 | 73.99% |
| Caco-2 | + | 0.5465 | 54.65% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7294 | 72.94% |
| OATP2B1 inhibitior | + | 0.5750 | 57.50% |
| OATP1B1 inhibitior | + | 0.8591 | 85.91% |
| OATP1B3 inhibitior | + | 0.9493 | 94.93% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.6243 | 62.43% |
| P-glycoprotein inhibitior | - | 0.6865 | 68.65% |
| P-glycoprotein substrate | - | 0.7778 | 77.78% |
| CYP3A4 substrate | + | 0.5825 | 58.25% |
| CYP2C9 substrate | + | 0.6995 | 69.95% |
| CYP2D6 substrate | - | 0.8648 | 86.48% |
| CYP3A4 inhibition | - | 0.5639 | 56.39% |
| CYP2C9 inhibition | + | 0.7105 | 71.05% |
| CYP2C19 inhibition | - | 0.8887 | 88.87% |
| CYP2D6 inhibition | - | 0.9041 | 90.41% |
| CYP1A2 inhibition | - | 0.8657 | 86.57% |
| CYP2C8 inhibition | + | 0.6724 | 67.24% |
| CYP inhibitory promiscuity | - | 0.7139 | 71.39% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6425 | 64.25% |
| Eye corrosion | - | 0.9927 | 99.27% |
| Eye irritation | + | 0.6485 | 64.85% |
| Skin irritation | - | 0.6550 | 65.50% |
| Skin corrosion | - | 0.9125 | 91.25% |
| Ames mutagenesis | - | 0.6237 | 62.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8356 | 83.56% |
| Micronuclear | + | 0.7759 | 77.59% |
| Hepatotoxicity | + | 0.5802 | 58.02% |
| skin sensitisation | - | 0.9057 | 90.57% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.6192 | 61.92% |
| Acute Oral Toxicity (c) | I | 0.4315 | 43.15% |
| Estrogen receptor binding | + | 0.8663 | 86.63% |
| Androgen receptor binding | + | 0.7382 | 73.82% |
| Thyroid receptor binding | - | 0.5801 | 58.01% |
| Glucocorticoid receptor binding | + | 0.8097 | 80.97% |
| Aromatase binding | + | 0.6271 | 62.71% |
| PPAR gamma | + | 0.7808 | 78.08% |
| Honey bee toxicity | - | 0.8903 | 89.03% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9273 | 92.73% |
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 | 99.04% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.16% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.88% | 94.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 90.17% | 95.50% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.19% | 99.15% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 88.66% | 96.12% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.89% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.02% | 95.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.78% | 96.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.31% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.86% | 98.95% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 84.80% | 93.10% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.42% | 90.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 83.79% | 93.65% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.60% | 90.71% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 82.22% | 94.42% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 81.48% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.04% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 100930667 |
| LOTUS | LTS0197913 |
| wikiData | Q105208246 |