(1S,5S,7S,9R,11S,12S)-5-hydroxy-2,16-dimethyl-15-[(1R,4R,5R)-1-methyl-8-methylidene-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one
| Internal ID | 41c7722d-a95e-40df-887e-cc98ad9a1dbb |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones |
| IUPAC Name | (1S,5S,7S,9R,11S,12S)-5-hydroxy-2,16-dimethyl-15-[(1R,4R,5R)-1-methyl-8-methylidene-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one |
| SMILES (Canonical) | CC12CCC3C(C1CCC2C4COC5(CC4OC(=O)C5=C)C)CC6C7(C3(C(=O)CC(C7)O)C)O6 |
| SMILES (Isomeric) | C[C@]12C[C@H]([C@@H](CO1)C3CC[C@@H]4C3(CC[C@H]5[C@H]4C[C@@H]6[C@]7(C5(C(=O)C[C@H](C7)O)C)O6)C)OC(=O)C2=C |
| InChI | InChI=1S/C28H38O6/c1-14-24(31)33-21-12-26(14,3)32-13-17(21)19-6-5-18-16-10-23-28(34-23)11-15(29)9-22(30)27(28,4)20(16)7-8-25(18,19)2/h15-21,23,29H,1,5-13H2,2-4H3/t15-,16+,17+,18+,19?,20+,21-,23-,25?,26-,27?,28-/m1/s1 |
| InChI Key | GBOAIYGIMWIRNM-MSSXESCYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C28H38O6 |
| Molecular Weight | 470.60 g/mol |
| Exact Mass | 470.26683893 g/mol |
| Topological Polar Surface Area (TPSA) | 85.40 Ų |
| XlogP | 3.50 |
| There are no found synonyms. |
![2D Structure of (1S,5S,7S,9R,11S,12S)-5-hydroxy-2,16-dimethyl-15-[(1R,4R,5R)-1-methyl-8-methylidene-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/9d6f5970-83a0-11ee-8bc0-4b1d0191513c.jpg "2D Structure of (1S,5S,7S,9R,11S,12S)-5-hydroxy-2,16-dimethyl-15-[(1R,4R,5R)-1-methyl-8-methylidene-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.99% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.02% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.95% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.16% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.63% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.85% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.56% | 82.69% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.71% | 94.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.93% | 92.94% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.08% | 97.14% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 82.16% | 95.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.40% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.38% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.51% | 90.17% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.07% | 97.79% |
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.
| Datura metel |
| PubChem | 76336754 |
| LOTUS | LTS0101684 |
| wikiData | Q105005983 |