4,13,17-trihydroxy-16-(2-hydroxy-4,5-dimethyl-6-oxo-3H-pyran-2-yl)-10,20-dimethyl-14-oxapentacyclo[11.6.1.02,11.05,10.017,20]icosa-5,7-dien-9-one
| Internal ID | 81664913-af30-47df-85b5-b4241cd5017c |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones |
| IUPAC Name | 4,13,17-trihydroxy-16-(2-hydroxy-4,5-dimethyl-6-oxo-3H-pyran-2-yl)-10,20-dimethyl-14-oxapentacyclo[11.6.1.02,11.05,10.017,20]icosa-5,7-dien-9-one |
| SMILES (Canonical) | CC1=C(C(=O)OC(C1)(C2COC3(CC4C(CC(C5=CC=CC(=O)C45C)O)C6C3(C2(CC6)O)C)O)O)C |
| SMILES (Isomeric) | CC1=C(C(=O)OC(C1)(C2COC3(CC4C(CC(C5=CC=CC(=O)C45C)O)C6C3(C2(CC6)O)C)O)O)C |
| InChI | InChI=1S/C28H36O8/c1-14-11-27(33,36-23(31)15(14)2)21-13-35-28(34)12-19-16(17-8-9-26(21,32)25(17,28)4)10-20(29)18-6-5-7-22(30)24(18,19)3/h5-7,16-17,19-21,29,32-34H,8-13H2,1-4H3 |
| InChI Key | YJMNRLVKSIBXPZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H36O8 |
| Molecular Weight | 500.60 g/mol |
| Exact Mass | 500.24101810 g/mol |
| Topological Polar Surface Area (TPSA) | 134.00 Ų |
| XlogP | 0.70 |
| There are no found synonyms. |
![2D Structure of 4,13,17-trihydroxy-16-(2-hydroxy-4,5-dimethyl-6-oxo-3H-pyran-2-yl)-10,20-dimethyl-14-oxapentacyclo[11.6.1.02,11.05,10.017,20]icosa-5,7-dien-9-one](https://plantaedb.com/storage/docs/compounds/2023/11/af9b82b0-8698-11ee-b512-d3e75f41faa7.jpg "2D Structure of 4,13,17-trihydroxy-16-(2-hydroxy-4,5-dimethyl-6-oxo-3H-pyran-2-yl)-10,20-dimethyl-14-oxapentacyclo[11.6.1.02,11.05,10.017,20]icosa-5,7-dien-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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.19% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.57% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.85% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.76% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.50% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.25% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.10% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.73% | 96.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.12% | 96.43% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.32% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.55% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.23% | 94.45% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.84% | 97.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.78% | 91.07% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.99% | 82.69% |
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.
| Jaborosa caulescens |
| Jaborosa rotacea |
| PubChem | 163005050 |
| LOTUS | LTS0222429 |
| wikiData | Q105349355 |