2-(Hydroxymethyl)-5-methoxy-2-methylchromen-6-ol
| Internal ID | 323028ff-aeb0-4975-a34c-e853c05cb9ba |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans |
| IUPAC Name | 2-(hydroxymethyl)-5-methoxy-2-methylchromen-6-ol |
| SMILES (Canonical) | CC1(C=CC2=C(O1)C=CC(=C2OC)O)CO |
| SMILES (Isomeric) | CC1(C=CC2=C(O1)C=CC(=C2OC)O)CO |
| InChI | InChI=1S/C12H14O4/c1-12(7-13)6-5-8-10(16-12)4-3-9(14)11(8)15-2/h3-6,13-14H,7H2,1-2H3 |
| InChI Key | ZBTYTGOHWKPJPL-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C12H14O4 |
| Molecular Weight | 222.24 g/mol |
| Exact Mass | 222.08920892 g/mol |
| Topological Polar Surface Area (TPSA) | 58.90 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 1.56 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9571 | 95.71% |
| Caco-2 | + | 0.8235 | 82.35% |
| Blood Brain Barrier | - | 0.5645 | 56.45% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6129 | 61.29% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8926 | 89.26% |
| OATP1B3 inhibitior | + | 0.9498 | 94.98% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8783 | 87.83% |
| P-glycoprotein inhibitior | - | 0.9692 | 96.92% |
| P-glycoprotein substrate | - | 0.9285 | 92.85% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | + | 0.5939 | 59.39% |
| CYP2D6 substrate | - | 0.6895 | 68.95% |
| CYP3A4 inhibition | + | 0.5277 | 52.77% |
| CYP2C9 inhibition | - | 0.6923 | 69.23% |
| CYP2C19 inhibition | + | 0.7330 | 73.30% |
| CYP2D6 inhibition | - | 0.7315 | 73.15% |
| CYP1A2 inhibition | + | 0.6538 | 65.38% |
| CYP2C8 inhibition | - | 0.6493 | 64.93% |
| CYP inhibitory promiscuity | + | 0.6672 | 66.72% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6299 | 62.99% |
| Eye corrosion | - | 0.9840 | 98.40% |
| Eye irritation | + | 0.6988 | 69.88% |
| Skin irritation | - | 0.8046 | 80.46% |
| Skin corrosion | - | 0.9501 | 95.01% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6796 | 67.96% |
| Micronuclear | - | 0.5300 | 53.00% |
| Hepatotoxicity | - | 0.6051 | 60.51% |
| skin sensitisation | - | 0.7123 | 71.23% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.6158 | 61.58% |
| Acute Oral Toxicity (c) | III | 0.5152 | 51.52% |
| Estrogen receptor binding | + | 0.6543 | 65.43% |
| Androgen receptor binding | - | 0.6484 | 64.84% |
| Thyroid receptor binding | + | 0.5743 | 57.43% |
| Glucocorticoid receptor binding | - | 0.6001 | 60.01% |
| Aromatase binding | - | 0.6861 | 68.61% |
| PPAR gamma | + | 0.5762 | 57.62% |
| Honey bee toxicity | - | 0.9428 | 94.28% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.6835 | 68.35% |
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 | 98.94% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.70% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.36% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.92% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.95% | 99.15% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.21% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.29% | 98.95% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.73% | 93.99% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.70% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.65% | 94.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.86% | 92.62% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 80.64% | 90.20% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 91478499 |
| LOTUS | LTS0207464 |
| wikiData | Q105370860 |