[(1R,5R,7R)-4,7-dimethyl-6-oxabicyclo[3.2.1]oct-3-en-7-yl]methanol
| Internal ID | c0bf4962-f664-450c-bdf1-2e3e7cb69763 |
| Taxonomy | Organoheterocyclic compounds > Oxolanes |
| IUPAC Name | [(1R,5R,7R)-4,7-dimethyl-6-oxabicyclo[3.2.1]oct-3-en-7-yl]methanol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H16O2/c1-7-3-4-8-5-9(7)12-10(8,2)6-11/h3,8-9,11H,4-6H2,1-2H3/t8-,9-,10+/m1/s1 |
| InChI Key | CTNONMWSJRMRCY-BBBLOLIVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C10H16O2 |
| Molecular Weight | 168.23 g/mol |
| Exact Mass | 168.115029749 g/mol |
| Topological Polar Surface Area (TPSA) | 29.50 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 1.49 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of [(1R,5R,7R)-4,7-dimethyl-6-oxabicyclo[3.2.1]oct-3-en-7-yl]methanol](https://plantaedb.com/storage/docs/compounds/2023/11/1r5r7r-47-dimethyl-6-oxabicyclo321oct-3-en-7-ylmethanol.jpg "2D Structure of [(1R,5R,7R)-4,7-dimethyl-6-oxabicyclo[3.2.1]oct-3-en-7-yl]methanol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9841 | 98.41% |
| Caco-2 | + | 0.6237 | 62.37% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.4824 | 48.24% |
| OATP2B1 inhibitior | - | 0.8460 | 84.60% |
| OATP1B1 inhibitior | + | 0.9489 | 94.89% |
| OATP1B3 inhibitior | + | 0.9518 | 95.18% |
| MATE1 inhibitior | - | 0.9212 | 92.12% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.9545 | 95.45% |
| P-glycoprotein inhibitior | - | 0.9771 | 97.71% |
| P-glycoprotein substrate | - | 0.9094 | 90.94% |
| CYP3A4 substrate | - | 0.5546 | 55.46% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7697 | 76.97% |
| CYP3A4 inhibition | - | 0.8038 | 80.38% |
| CYP2C9 inhibition | - | 0.7849 | 78.49% |
| CYP2C19 inhibition | - | 0.7223 | 72.23% |
| CYP2D6 inhibition | - | 0.9093 | 90.93% |
| CYP1A2 inhibition | - | 0.7331 | 73.31% |
| CYP2C8 inhibition | - | 0.8950 | 89.50% |
| CYP inhibitory promiscuity | - | 0.6988 | 69.88% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8317 | 83.17% |
| Carcinogenicity (trinary) | Non-required | 0.5614 | 56.14% |
| Eye corrosion | - | 0.9534 | 95.34% |
| Eye irritation | + | 0.6786 | 67.86% |
| Skin irritation | - | 0.6697 | 66.97% |
| Skin corrosion | - | 0.9483 | 94.83% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5180 | 51.80% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.5856 | 58.56% |
| skin sensitisation | - | 0.5628 | 56.28% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.5820 | 58.20% |
| Acute Oral Toxicity (c) | III | 0.7379 | 73.79% |
| Estrogen receptor binding | - | 0.8332 | 83.32% |
| Androgen receptor binding | - | 0.7504 | 75.04% |
| Thyroid receptor binding | - | 0.8239 | 82.39% |
| Glucocorticoid receptor binding | - | 0.8392 | 83.92% |
| Aromatase binding | - | 0.8750 | 87.50% |
| PPAR gamma | - | 0.7899 | 78.99% |
| Honey bee toxicity | - | 0.9464 | 94.64% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.8359 | 83.59% |
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 | 94.27% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.91% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.22% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.37% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.34% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.77% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.15% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.69% | 95.56% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 80.39% | 86.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 90476648 |
| LOTUS | LTS0029285 |
| wikiData | Q104969944 |