Hydroxysulochrin
| Internal ID | 19f6f3a0-c04e-488c-8b72-7cd198efd5ed |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzophenones |
| IUPAC Name | methyl 2-[2,6-dihydroxy-4-(hydroxymethyl)benzoyl]-5-hydroxy-3-methoxybenzoate |
| SMILES (Canonical) | COC1=CC(=CC(=C1C(=O)C2=C(C=C(C=C2O)CO)O)C(=O)OC)O |
| SMILES (Isomeric) | COC1=CC(=CC(=C1C(=O)C2=C(C=C(C=C2O)CO)O)C(=O)OC)O |
| InChI | InChI=1S/C17H16O8/c1-24-13-6-9(19)5-10(17(23)25-2)14(13)16(22)15-11(20)3-8(7-18)4-12(15)21/h3-6,18-21H,7H2,1-2H3 |
| InChI Key | WSRCOMOWYVKWBE-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C17H16O8 |
| Molecular Weight | 348.30 g/mol |
| Exact Mass | 348.08451746 g/mol |
| Topological Polar Surface Area (TPSA) | 134.00 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 1.32 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| 581068-64-6 |
| methyl 2-[2,6-dihydroxy-4-(hydroxymethyl)benzoyl]-5-hydroxy-3-methoxybenzoate |
| 2-[2,6-dihydroxy-4-(hydroxymethyl)benzoyl]-5-hydroxy-3-methoxy-benzoic acid, methyl ester |
| Hydroxysulochrin_120241 |
| BS-1398 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8512 | 85.12% |
| Caco-2 | + | 0.5740 | 57.40% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8649 | 86.49% |
| OATP2B1 inhibitior | + | 0.5723 | 57.23% |
| OATP1B1 inhibitior | + | 0.8897 | 88.97% |
| OATP1B3 inhibitior | + | 0.8853 | 88.53% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.6280 | 62.80% |
| P-glycoprotein inhibitior | - | 0.7167 | 71.67% |
| P-glycoprotein substrate | - | 0.7041 | 70.41% |
| CYP3A4 substrate | - | 0.5170 | 51.70% |
| CYP2C9 substrate | - | 0.8157 | 81.57% |
| CYP2D6 substrate | - | 0.8424 | 84.24% |
| CYP3A4 inhibition | - | 0.6733 | 67.33% |
| CYP2C9 inhibition | + | 0.5177 | 51.77% |
| CYP2C19 inhibition | - | 0.5685 | 56.85% |
| CYP2D6 inhibition | - | 0.8462 | 84.62% |
| CYP1A2 inhibition | - | 0.5292 | 52.92% |
| CYP2C8 inhibition | + | 0.6309 | 63.09% |
| CYP inhibitory promiscuity | + | 0.5200 | 52.00% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7924 | 79.24% |
| Carcinogenicity (trinary) | Non-required | 0.8193 | 81.93% |
| Eye corrosion | - | 0.9891 | 98.91% |
| Eye irritation | + | 0.6391 | 63.91% |
| Skin irritation | - | 0.8263 | 82.63% |
| Skin corrosion | - | 0.9539 | 95.39% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5907 | 59.07% |
| Micronuclear | + | 0.5233 | 52.33% |
| Hepatotoxicity | - | 0.5633 | 56.33% |
| skin sensitisation | - | 0.9127 | 91.27% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.6134 | 61.34% |
| Acute Oral Toxicity (c) | III | 0.6477 | 64.77% |
| Estrogen receptor binding | + | 0.8419 | 84.19% |
| Androgen receptor binding | + | 0.5271 | 52.71% |
| Thyroid receptor binding | - | 0.5727 | 57.27% |
| Glucocorticoid receptor binding | + | 0.8526 | 85.26% |
| Aromatase binding | + | 0.6462 | 64.62% |
| PPAR gamma | + | 0.5850 | 58.50% |
| Honey bee toxicity | - | 0.9086 | 90.86% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.9723 | 97.23% |
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 | 97.98% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.47% | 91.11% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 92.00% | 90.20% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.91% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.29% | 90.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.00% | 95.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.21% | 98.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.98% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.86% | 98.95% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 84.75% | 94.42% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.13% | 96.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.93% | 86.33% |
| 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!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 101211906 |
| LOTUS | LTS0171234 |
| wikiData | Q77489753 |