(1S,2S,5S,6R)-1-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol
| Internal ID | 39e452c8-f574-4eea-8df4-574ebcf9698d |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols |
| IUPAC Name | (1S,2S,5S,6R)-1-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol |
| SMILES (Canonical) | CC12C(C=CC(C1O2)O)O |
| SMILES (Isomeric) | C[C@]12[C@H](C=C[C@@H]([C@H]1O2)O)O |
| InChI | InChI=1S/C7H10O3/c1-7-5(9)3-2-4(8)6(7)10-7/h2-6,8-9H,1H3/t4-,5-,6+,7-/m0/s1 |
| InChI Key | QUYWCXRREJNAHZ-YTLHQDLWSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C7H10O3 |
| Molecular Weight | 142.15 g/mol |
| Exact Mass | 142.062994177 g/mol |
| Topological Polar Surface Area (TPSA) | 53.00 Ų |
| XlogP | -0.90 |
| Atomic LogP (AlogP) | -0.56 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1S,2S,5S,6R)-1-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol](https://plantaedb.com/storage/docs/compounds/2023/11/1s2s5s6r-1-methyl-7-oxabicyclo410hept-3-ene-25-diol.jpg "2D Structure of (1S,2S,5S,6R)-1-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9709 | 97.09% |
| Caco-2 | + | 0.4892 | 48.92% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5147 | 51.47% |
| OATP2B1 inhibitior | - | 0.8664 | 86.64% |
| OATP1B1 inhibitior | + | 0.9153 | 91.53% |
| OATP1B3 inhibitior | + | 0.9738 | 97.38% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9540 | 95.40% |
| P-glycoprotein inhibitior | - | 0.9758 | 97.58% |
| P-glycoprotein substrate | - | 0.9330 | 93.30% |
| CYP3A4 substrate | - | 0.5626 | 56.26% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7630 | 76.30% |
| CYP3A4 inhibition | - | 0.9595 | 95.95% |
| CYP2C9 inhibition | - | 0.9123 | 91.23% |
| CYP2C19 inhibition | - | 0.7438 | 74.38% |
| CYP2D6 inhibition | - | 0.9512 | 95.12% |
| CYP1A2 inhibition | - | 0.8497 | 84.97% |
| CYP2C8 inhibition | - | 0.9628 | 96.28% |
| CYP inhibitory promiscuity | - | 0.8426 | 84.26% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8408 | 84.08% |
| Carcinogenicity (trinary) | Non-required | 0.5195 | 51.95% |
| Eye corrosion | - | 0.8917 | 89.17% |
| Eye irritation | - | 0.5954 | 59.54% |
| Skin irritation | + | 0.6237 | 62.37% |
| Skin corrosion | - | 0.6953 | 69.53% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8183 | 81.83% |
| Micronuclear | + | 0.5700 | 57.00% |
| Hepatotoxicity | + | 0.5605 | 56.05% |
| skin sensitisation | + | 0.5000 | 50.00% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | - | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.6385 | 63.85% |
| Acute Oral Toxicity (c) | III | 0.5219 | 52.19% |
| Estrogen receptor binding | - | 0.7667 | 76.67% |
| Androgen receptor binding | - | 0.8515 | 85.15% |
| Thyroid receptor binding | - | 0.7254 | 72.54% |
| Glucocorticoid receptor binding | - | 0.7402 | 74.02% |
| Aromatase binding | - | 0.8905 | 89.05% |
| PPAR gamma | - | 0.7882 | 78.82% |
| Honey bee toxicity | - | 0.7949 | 79.49% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | - | 0.5514 | 55.14% |
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 | 89.50% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.87% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.73% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.50% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163105747 |
| LOTUS | LTS0271200 |
| wikiData | Q105228508 |