(1R,2R,4S,7R,8S,11R,12R,13S,16R)-13-hydroxy-7-(2-hydroxy-5-oxo-2H-furan-4-yl)-1,8,12,13,15,15-hexamethyl-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecane-5,18-dione
| Internal ID | b65d4d16-3c04-4859-b160-43cab04b8574 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones |
| IUPAC Name | (1R,2R,4S,7R,8S,11R,12R,13S,16R)-13-hydroxy-7-(2-hydroxy-5-oxo-2H-furan-4-yl)-1,8,12,13,15,15-hexamethyl-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecane-5,18-dione |
| SMILES (Canonical) | CC1(C2CC(=O)C3(C(C2(C(O1)(C)O)C)CCC4(C35C(O5)C(=O)OC4C6=CC(OC6=O)O)C)C)C |
| SMILES (Isomeric) | C[C@@]12CC[C@@H]3[C@@]4([C@@H](CC(=O)[C@]3([C@@]15[C@H](O5)C(=O)O[C@H]2C6=CC(OC6=O)O)C)C(O[C@]4(C)O)(C)C)C |
| InChI | InChI=1S/C25H32O9/c1-20(2)13-10-14(26)23(5)12(22(13,4)24(6,30)34-20)7-8-21(3)16(11-9-15(27)31-18(11)28)32-19(29)17-25(21,23)33-17/h9,12-13,15-17,27,30H,7-8,10H2,1-6H3/t12-,13+,15?,16+,17-,21+,22-,23+,24+,25-/m1/s1 |
| InChI Key | NABBIRQIEXBJDL-TUXRQYSISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H32O9 |
| Molecular Weight | 476.50 g/mol |
| Exact Mass | 476.20463259 g/mol |
| Topological Polar Surface Area (TPSA) | 132.00 Ų |
| XlogP | 1.00 |
| There are no found synonyms. |
![2D Structure of (1R,2R,4S,7R,8S,11R,12R,13S,16R)-13-hydroxy-7-(2-hydroxy-5-oxo-2H-furan-4-yl)-1,8,12,13,15,15-hexamethyl-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecane-5,18-dione](https://plantaedb.com/storage/docs/compounds/2023/11/3afb9e40-854f-11ee-90ac-7564f4c817a5.jpg "2D Structure of (1R,2R,4S,7R,8S,11R,12R,13S,16R)-13-hydroxy-7-(2-hydroxy-5-oxo-2H-furan-4-yl)-1,8,12,13,15,15-hexamethyl-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecane-5,18-dione")
| 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 | 97.30% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.73% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.95% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.76% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.44% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.22% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.68% | 99.23% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 83.84% | 97.05% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.37% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.25% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.52% | 97.25% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.43% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.26% | 95.89% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 80.25% | 83.82% |
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.
| Citrus medica |
| PubChem | 101718896 |
| LOTUS | LTS0131812 |
| wikiData | Q105176144 |