(1S,2S,4S,5R,10R,11S,14R,15S,18S)-5-hydroxy-15-[(1R,4R,5R,7R)-4-hydroxy-4,5-dimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one
| Internal ID | 4ce885e5-f1e8-497a-aa3b-bd40868a9171 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones |
| IUPAC Name | (1S,2S,4S,5R,10R,11S,14R,15S,18S)-5-hydroxy-15-[(1R,4R,5R,7R)-4-hydroxy-4,5-dimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one |
| SMILES (Canonical) | CC12CCC3C(C1CCC2C4CC5(CC4OC(=O)C5(C)O)C)C6C(O6)C7(C3(C(=O)C=CC7)C)O |
| SMILES (Isomeric) | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@H]2[C@H]4C[C@@]5(C[C@H]4OC(=O)[C@]5(C)O)C)[C@H]6[C@H](O6)[C@@]7([C@@]3(C(=O)C=CC7)C)O |
| InChI | InChI=1S/C28H38O6/c1-24-12-14(18(13-24)33-23(30)27(24,4)31)15-7-8-16-20-17(9-11-25(15,16)2)26(3)19(29)6-5-10-28(26,32)22-21(20)34-22/h5-6,14-18,20-22,31-32H,7-13H2,1-4H3/t14-,15+,16+,17+,18-,20+,21+,22+,24-,25-,26+,27+,28+/m1/s1 |
| InChI Key | PFRQUTOHMQGEQD-SBQAZGMGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H38O6 |
| Molecular Weight | 470.60 g/mol |
| Exact Mass | 470.26683893 g/mol |
| Topological Polar Surface Area (TPSA) | 96.40 Ų |
| XlogP | 3.80 |
| There are no found synonyms. |
![2D Structure of (1S,2S,4S,5R,10R,11S,14R,15S,18S)-5-hydroxy-15-[(1R,4R,5R,7R)-4-hydroxy-4,5-dimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one](https://plantaedb.com/storage/docs/compounds/2023/11/da0de8c0-8838-11ee-90e6-fd52b8c8956f.jpg "2D Structure of (1S,2S,4S,5R,10R,11S,14R,15S,18S)-5-hydroxy-15-[(1R,4R,5R,7R)-4-hydroxy-4,5-dimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.35% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.24% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.94% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.90% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.87% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.23% | 95.56% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 89.12% | 93.04% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.91% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.36% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.27% | 96.43% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.49% | 96.61% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.47% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.48% | 94.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.84% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.53% | 89.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.46% | 96.77% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.78% | 99.23% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.71% | 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.
| Mandragora officinarum |
| PubChem | 162906736 |
| LOTUS | LTS0219529 |
| wikiData | Q105207935 |