3-((4,5-Dihydroxy-2(hydroxymethyl)phenyl)-methyl)-2,3-dihydro-3,6-benzofurandiol
| Internal ID | 8d279c59-79ce-4505-98f3-0ee48770fbe3 |
| Taxonomy | Organoheterocyclic compounds > Coumarans |
| IUPAC Name | 3-[[4,5-dihydroxy-2-(hydroxymethyl)phenyl]methyl]-2H-1-benzofuran-3,6-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H16O6/c17-7-10-4-14(20)13(19)3-9(10)6-16(21)8-22-15-5-11(18)1-2-12(15)16/h1-5,17-21H,6-8H2 |
| InChI Key | TYFZMRKBYCICTC-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C16H16O6 |
| Molecular Weight | 304.29 g/mol |
| Exact Mass | 304.09468823 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 1.12 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9359 | 93.59% |
| Caco-2 | - | 0.5818 | 58.18% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6201 | 62.01% |
| OATP2B1 inhibitior | - | 0.5605 | 56.05% |
| OATP1B1 inhibitior | + | 0.9138 | 91.38% |
| OATP1B3 inhibitior | + | 0.9672 | 96.72% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.5084 | 50.84% |
| P-glycoprotein inhibitior | - | 0.8840 | 88.40% |
| P-glycoprotein substrate | - | 0.7345 | 73.45% |
| CYP3A4 substrate | - | 0.5365 | 53.65% |
| CYP2C9 substrate | - | 0.8027 | 80.27% |
| CYP2D6 substrate | + | 0.4133 | 41.33% |
| CYP3A4 inhibition | - | 0.8884 | 88.84% |
| CYP2C9 inhibition | - | 0.7495 | 74.95% |
| CYP2C19 inhibition | - | 0.5603 | 56.03% |
| CYP2D6 inhibition | - | 0.8145 | 81.45% |
| CYP1A2 inhibition | - | 0.5883 | 58.83% |
| CYP2C8 inhibition | - | 0.6479 | 64.79% |
| CYP inhibitory promiscuity | - | 0.6152 | 61.52% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9208 | 92.08% |
| Carcinogenicity (trinary) | Warning | 0.3938 | 39.38% |
| Eye corrosion | - | 0.9931 | 99.31% |
| Eye irritation | + | 0.8761 | 87.61% |
| Skin irritation | - | 0.7387 | 73.87% |
| Skin corrosion | - | 0.9381 | 93.81% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6819 | 68.19% |
| Micronuclear | + | 0.5959 | 59.59% |
| Hepatotoxicity | - | 0.6500 | 65.00% |
| skin sensitisation | - | 0.7752 | 77.52% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.6207 | 62.07% |
| Acute Oral Toxicity (c) | III | 0.4872 | 48.72% |
| Estrogen receptor binding | + | 0.8486 | 84.86% |
| Androgen receptor binding | + | 0.7978 | 79.78% |
| Thyroid receptor binding | + | 0.6594 | 65.94% |
| Glucocorticoid receptor binding | + | 0.6703 | 67.03% |
| Aromatase binding | + | 0.7901 | 79.01% |
| PPAR gamma | + | 0.7356 | 73.56% |
| Honey bee toxicity | - | 0.8812 | 88.12% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.8512 | 85.12% |
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 | 99.74% | 91.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.15% | 90.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 90.28% | 93.99% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.15% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.82% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.02% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.54% | 95.56% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 85.09% | 90.24% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.86% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.29% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.47% | 95.93% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.09% | 89.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.40% | 94.80% |
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 | 91290027 |
| LOTUS | LTS0140541 |
| wikiData | Q105267295 |