6-(3-Hydroxybut-1-enyl)-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol
| Internal ID | 22a7acff-666a-4036-bb56-b90302c06e17 |
| Taxonomy | Organoheterocyclic compounds > Oxepanes |
| IUPAC Name | 6-(3-hydroxybut-1-enyl)-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol |
| SMILES (Canonical) | CC(C=CC12C(CC(CC1(O2)C)O)(C)C)O |
| SMILES (Isomeric) | CC(C=CC12C(CC(CC1(O2)C)O)(C)C)O |
| InChI | InChI=1S/C13H22O3/c1-9(14)5-6-13-11(2,3)7-10(15)8-12(13,4)16-13/h5-6,9-10,14-15H,7-8H2,1-4H3 |
| InChI Key | BVNCCXWAZAZQNM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H22O3 |
| Molecular Weight | 226.31 g/mol |
| Exact Mass | 226.15689456 g/mol |
| Topological Polar Surface Area (TPSA) | 53.00 Ų |
| XlogP | 1.00 |
| DTXSID50993579 |
| 6-(3-Hydroxybut-1-en-1-yl)-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol |
![2D Structure of 6-(3-Hydroxybut-1-enyl)-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/6-3-hydroxybut-1-enyl-155-trimethyl-7-oxabicyclo410heptan-3-ol.jpg "2D Structure of 6-(3-Hydroxybut-1-enyl)-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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 | 95.53% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.38% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.06% | 85.14% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 90.03% | 83.82% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.83% | 91.49% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.32% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.78% | 90.17% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 85.69% | 95.58% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.75% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.66% | 98.95% |
| CHEMBL236 | P41143 | Delta opioid receptor | 80.95% | 99.35% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.76% | 93.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.24% | 96.77% |
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.
To see more specific details click the taxa you are interested in.
| Calyptocarpus vialis |
| Cestrum parqui |
| Chrysolaena verbascifolia |
| Isodon excisus |
| Sedum sarmentosum |
| PubChem | 539381 |
| LOTUS | LTS0033885 |
| wikiData | Q82984275 |