6,15-Dihydroxy-15-(4-hydroxy-4,5-dimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-6-yl)-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
| Internal ID | 63e42553-f475-49c1-9756-8ee36460b5f7 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones |
| IUPAC Name | 6,15-dihydroxy-15-(4-hydroxy-4,5-dimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-6-yl)-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one |
| SMILES (Canonical) | CC12CCC3C(C1CCC2(C4CC5CC4(C(C(=O)O5)(C)O)C)O)CC6C7(C3(C(=O)C=CC7O)C)O6 |
| SMILES (Isomeric) | CC12CCC3C(C1CCC2(C4CC5CC4(C(C(=O)O5)(C)O)C)O)CC6C7(C3(C(=O)C=CC7O)C)O6 |
| InChI | InChI=1S/C28H38O7/c1-23-9-7-17-15(12-21-28(35-21)20(30)6-5-19(29)25(17,28)3)16(23)8-10-27(23,33)18-11-14-13-24(18,2)26(4,32)22(31)34-14/h5-6,14-18,20-21,30,32-33H,7-13H2,1-4H3 |
| InChI Key | QXCNIIZHTUXBPS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H38O7 |
| Molecular Weight | 486.60 g/mol |
| Exact Mass | 486.26175355 g/mol |
| Topological Polar Surface Area (TPSA) | 117.00 Ų |
| XlogP | 2.00 |
| NSC657923 |
| dihydroxy-(4-hydroxy-4,5-dimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-6-yl)-dimethyl-[?]one |
| 4,9-Dihydroxy-9-(4-hydroxy-4,5-dimethyl-3-oxo-2-oxabicyclo[3.2.1]oct-6-yl)-9a,11b-dimethyl-5a,6,6a,6b,7,8,9,9a,10,11,11a,11b-dodecahydrocyclopenta[1,2]phenanthro[8a,9-b]oxiren-1(4H)-one |
![2D Structure of 6,15-Dihydroxy-15-(4-hydroxy-4,5-dimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-6-yl)-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/2023/11/10d7edc0-8572-11ee-ab85-b3cc6912b6f3.jpg "2D Structure of 6,15-Dihydroxy-15-(4-hydroxy-4,5-dimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-6-yl)-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 |
|---|---|---|---|---|
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.35% | 82.69% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.73% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.69% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.66% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.15% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.13% | 95.56% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.33% | 97.28% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.00% | 97.25% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 83.89% | 94.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.70% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.63% | 98.95% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.37% | 96.43% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.27% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.55% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.52% | 91.07% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.98% | 96.61% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.69% | 95.38% |
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.
| Saracha nigribaccata |
| PubChem | 495538 |
| LOTUS | LTS0212797 |
| wikiData | Q105229522 |