(2S)-6-methyl-3-methylidene-1-benzofuran-2-ol
| Internal ID | c4d9eeaa-7c8a-4d94-94c6-6c7792b8a3d3 |
| Taxonomy | Organoheterocyclic compounds > Coumarans |
| IUPAC Name | (2S)-6-methyl-3-methylidene-1-benzofuran-2-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H10O2/c1-6-3-4-8-7(2)10(11)12-9(8)5-6/h3-5,10-11H,2H2,1H3/t10-/m0/s1 |
| InChI Key | HNZVBTGMMGOJBN-JTQLQIEISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H10O2 |
| Molecular Weight | 162.18 g/mol |
| Exact Mass | 162.068079557 g/mol |
| Topological Polar Surface Area (TPSA) | 29.50 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 1.72 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.8466 | 84.66% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5294 | 52.94% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9149 | 91.49% |
| OATP1B3 inhibitior | + | 0.9662 | 96.62% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9381 | 93.81% |
| P-glycoprotein inhibitior | - | 0.9461 | 94.61% |
| P-glycoprotein substrate | - | 0.9310 | 93.10% |
| CYP3A4 substrate | - | 0.6188 | 61.88% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7687 | 76.87% |
| CYP3A4 inhibition | - | 0.8065 | 80.65% |
| CYP2C9 inhibition | - | 0.6709 | 67.09% |
| CYP2C19 inhibition | - | 0.5000 | 50.00% |
| CYP2D6 inhibition | - | 0.9307 | 93.07% |
| CYP1A2 inhibition | + | 0.8204 | 82.04% |
| CYP2C8 inhibition | - | 0.8575 | 85.75% |
| CYP inhibitory promiscuity | + | 0.7312 | 73.12% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8708 | 87.08% |
| Carcinogenicity (trinary) | Non-required | 0.3773 | 37.73% |
| Eye corrosion | - | 0.8658 | 86.58% |
| Eye irritation | + | 0.9556 | 95.56% |
| Skin irritation | + | 0.6075 | 60.75% |
| Skin corrosion | - | 0.8427 | 84.27% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6515 | 65.15% |
| Micronuclear | + | 0.5540 | 55.40% |
| Hepatotoxicity | + | 0.5649 | 56.49% |
| skin sensitisation | + | 0.8027 | 80.27% |
| Respiratory toxicity | - | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.4678 | 46.78% |
| Acute Oral Toxicity (c) | III | 0.6229 | 62.29% |
| Estrogen receptor binding | - | 0.8573 | 85.73% |
| Androgen receptor binding | - | 0.6781 | 67.81% |
| Thyroid receptor binding | - | 0.7102 | 71.02% |
| Glucocorticoid receptor binding | - | 0.9496 | 94.96% |
| Aromatase binding | - | 0.7575 | 75.75% |
| PPAR gamma | - | 0.5371 | 53.71% |
| Honey bee toxicity | - | 0.9398 | 93.98% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9784 | 97.84% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.97% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.66% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.59% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.36% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.17% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.60% | 91.11% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.84% | 94.80% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.12% | 96.09% |
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 | 162946010 |
| LOTUS | LTS0224332 |
| wikiData | Q105031146 |