6-Hydroxy-15-[1-(2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl)ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
| Internal ID | d120c392-8b5b-4728-96e2-67f8c042ab47 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Pregnane steroids |
| IUPAC Name | 6-hydroxy-15-[1-(2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl)ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one |
| SMILES (Canonical) | CC(C1CCC2C1(CCC3C2CC4C5(C3(C(=O)C=CC5O)C)O4)C)C6CC7(C(O7)(C(O6)O)C)C |
| SMILES (Isomeric) | CC(C1CCC2C1(CCC3C2CC4C5(C3(C(=O)C=CC5O)C)O4)C)C6CC7(C(O7)(C(O6)O)C)C |
| InChI | InChI=1S/C28H40O6/c1-14(19-13-25(3)27(5,34-25)23(31)32-19)16-6-7-17-15-12-22-28(33-22)21(30)9-8-20(29)26(28,4)18(15)10-11-24(16,17)2/h8-9,14-19,21-23,30-31H,6-7,10-13H2,1-5H3 |
| InChI Key | HFYMKTKGEFWIMM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H40O6 |
| Molecular Weight | 472.60 g/mol |
| Exact Mass | 472.28248899 g/mol |
| Topological Polar Surface Area (TPSA) | 91.80 Ų |
| XlogP | 3.40 |
| There are no found synonyms. |
![2D Structure of 6-Hydroxy-15-[1-(2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl)ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/f25c17d0-855b-11ee-ac77-a57849d480d3.jpg "2D Structure of 6-Hydroxy-15-[1-(2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl)ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one")
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 93.99% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.03% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.46% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.12% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.56% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.46% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.72% | 97.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.11% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.24% | 90.71% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.02% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.82% | 95.89% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 84.78% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.49% | 93.04% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.47% | 99.23% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.39% | 82.69% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.15% | 90.17% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.99% | 96.43% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.46% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.40% | 85.14% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.93% | 96.77% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.28% | 89.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.24% | 97.28% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.94% | 92.62% |
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.
| Physalis virginiana |
| PubChem | 75171415 |
| LOTUS | LTS0092919 |
| wikiData | Q105027637 |