(1R,6R)-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
| Internal ID | 3ad6250b-162e-408f-8ac5-193a58b2c65b |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | (1R,6R)-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C7H6O4/c8-2-3-1-4(9)6-7(11-6)5(3)10/h1,6-8H,2H2/t6-,7-/m0/s1 |
| InChI Key | PLELZLHJHUZIGY-BQBZGAKWSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C7H6O4 |
| Molecular Weight | 154.12 g/mol |
| Exact Mass | 154.02660867 g/mol |
| Topological Polar Surface Area (TPSA) | 66.90 Ų |
| XlogP | -0.70 |
| Atomic LogP (AlogP) | -1.18 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1R,6R)-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione](https://plantaedb.com/storage/docs/compounds/2023/11/1r6r-3-hydroxymethyl-7-oxabicyclo410hept-3-ene-25-dione.jpg "2D Structure of (1R,6R)-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9681 | 96.81% |
| Caco-2 | - | 0.6810 | 68.10% |
| Blood Brain Barrier | + | 0.5178 | 51.78% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6338 | 63.38% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9141 | 91.41% |
| OATP1B3 inhibitior | + | 0.9589 | 95.89% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.9795 | 97.95% |
| P-glycoprotein inhibitior | - | 0.9765 | 97.65% |
| P-glycoprotein substrate | - | 0.9880 | 98.80% |
| CYP3A4 substrate | - | 0.6543 | 65.43% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8588 | 85.88% |
| CYP3A4 inhibition | - | 0.9383 | 93.83% |
| CYP2C9 inhibition | - | 0.9072 | 90.72% |
| CYP2C19 inhibition | - | 0.9072 | 90.72% |
| CYP2D6 inhibition | - | 0.9287 | 92.87% |
| CYP1A2 inhibition | - | 0.8955 | 89.55% |
| CYP2C8 inhibition | - | 0.9764 | 97.64% |
| CYP inhibitory promiscuity | - | 0.8991 | 89.91% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8343 | 83.43% |
| Carcinogenicity (trinary) | Non-required | 0.6581 | 65.81% |
| Eye corrosion | - | 0.9388 | 93.88% |
| Eye irritation | + | 0.8723 | 87.23% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.8919 | 89.19% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8434 | 84.34% |
| Micronuclear | + | 0.5259 | 52.59% |
| Hepatotoxicity | - | 0.5019 | 50.19% |
| skin sensitisation | - | 0.6269 | 62.69% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.5858 | 58.58% |
| Acute Oral Toxicity (c) | II | 0.4012 | 40.12% |
| Estrogen receptor binding | - | 0.7889 | 78.89% |
| Androgen receptor binding | - | 0.5632 | 56.32% |
| Thyroid receptor binding | - | 0.7565 | 75.65% |
| Glucocorticoid receptor binding | - | 0.8497 | 84.97% |
| Aromatase binding | - | 0.8433 | 84.33% |
| PPAR gamma | - | 0.6928 | 69.28% |
| Honey bee toxicity | - | 0.9570 | 95.70% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | - | 0.3806 | 38.06% |
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 | 94.39% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.35% | 98.95% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 87.53% | 86.92% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.47% | 95.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.91% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.88% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 138113825 |
| LOTUS | LTS0164845 |
| wikiData | Q104394008 |