2-(Hydroxymethyl)-2-methylchromen-6-ol
| Internal ID | c13ccb5a-eaba-4b28-abb1-3d16b8eb0965 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans |
| IUPAC Name | 2-(hydroxymethyl)-2-methylchromen-6-ol |
| SMILES (Canonical) | CC1(C=CC2=C(O1)C=CC(=C2)O)CO |
| SMILES (Isomeric) | CC1(C=CC2=C(O1)C=CC(=C2)O)CO |
| InChI | InChI=1S/C11H12O3/c1-11(7-12)5-4-8-6-9(13)2-3-10(8)14-11/h2-6,12-13H,7H2,1H3 |
| InChI Key | LTKJWSBGTNWRNP-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C11H12O3 |
| Molecular Weight | 192.21 g/mol |
| Exact Mass | 192.078644241 g/mol |
| Topological Polar Surface Area (TPSA) | 49.70 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 1.55 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9887 | 98.87% |
| Caco-2 | + | 0.8538 | 85.38% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6724 | 67.24% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8287 | 82.87% |
| OATP1B3 inhibitior | + | 0.9549 | 95.49% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9158 | 91.58% |
| P-glycoprotein inhibitior | - | 0.9774 | 97.74% |
| P-glycoprotein substrate | - | 0.8022 | 80.22% |
| CYP3A4 substrate | - | 0.5069 | 50.69% |
| CYP2C9 substrate | + | 0.5939 | 59.39% |
| CYP2D6 substrate | - | 0.6895 | 68.95% |
| CYP3A4 inhibition | - | 0.7405 | 74.05% |
| CYP2C9 inhibition | - | 0.6024 | 60.24% |
| CYP2C19 inhibition | + | 0.7577 | 75.77% |
| CYP2D6 inhibition | - | 0.8501 | 85.01% |
| CYP1A2 inhibition | + | 0.6820 | 68.20% |
| CYP2C8 inhibition | + | 0.5222 | 52.22% |
| CYP inhibitory promiscuity | + | 0.7020 | 70.20% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5357 | 53.57% |
| Eye corrosion | - | 0.9765 | 97.65% |
| Eye irritation | + | 0.8224 | 82.24% |
| Skin irritation | - | 0.7470 | 74.70% |
| Skin corrosion | - | 0.9348 | 93.48% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7432 | 74.32% |
| Micronuclear | - | 0.5800 | 58.00% |
| Hepatotoxicity | - | 0.5925 | 59.25% |
| skin sensitisation | - | 0.5773 | 57.73% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.4608 | 46.08% |
| Acute Oral Toxicity (c) | III | 0.5482 | 54.82% |
| Estrogen receptor binding | - | 0.5534 | 55.34% |
| Androgen receptor binding | - | 0.5349 | 53.49% |
| Thyroid receptor binding | - | 0.6721 | 67.21% |
| Glucocorticoid receptor binding | - | 0.6724 | 67.24% |
| Aromatase binding | - | 0.6777 | 67.77% |
| PPAR gamma | - | 0.5325 | 53.25% |
| Honey bee toxicity | - | 0.9663 | 96.63% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | - | 0.3847 | 38.47% |
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 | 97.76% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.35% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.33% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.98% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.39% | 85.14% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 88.87% | 98.35% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.66% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.41% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.77% | 94.73% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 82.14% | 94.80% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.53% | 99.17% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 81.17% | 83.57% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.81% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11593584 |
| LOTUS | LTS0201489 |
| wikiData | Q104171304 |