3-(9,10,21,22-tetrahydroxy-7,18-dimethyl-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosan-19-yl)-2H-furan-5-one
| Internal ID | 8ec8462c-e149-406a-8297-ef949f39b5c9 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones |
| IUPAC Name | 3-(9,10,21,22-tetrahydroxy-7,18-dimethyl-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosan-19-yl)-2H-furan-5-one |
| SMILES (Canonical) | CC1CC(C2(C(O1)OC3CC4CCC5C(C4CC3O2)CCC6(C5(C(CC6C7=CC(=O)OC7)O)O)C)O)O |
| SMILES (Isomeric) | CC1CC(C2(C(O1)OC3CC4CCC5C(C4CC3O2)CCC6(C5(C(CC6C7=CC(=O)OC7)O)O)C)O)O |
| InChI | InChI=1S/C28H40O9/c1-13-7-23(30)28(33)25(35-13)36-20-8-14-3-4-18-16(17(14)10-21(20)37-28)5-6-26(2)19(11-22(29)27(18,26)32)15-9-24(31)34-12-15/h9,13-14,16-23,25,29-30,32-33H,3-8,10-12H2,1-2H3 |
| InChI Key | UZBSAMCTBHDKIR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H40O9 |
| Molecular Weight | 520.60 g/mol |
| Exact Mass | 520.26723285 g/mol |
| Topological Polar Surface Area (TPSA) | 135.00 Ų |
| XlogP | 0.90 |
| There are no found synonyms. |
![2D Structure of 3-(9,10,21,22-tetrahydroxy-7,18-dimethyl-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosan-19-yl)-2H-furan-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/5cdec3c0-8760-11ee-acd7-153b3ffa34fa.jpg "2D Structure of 3-(9,10,21,22-tetrahydroxy-7,18-dimethyl-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosan-19-yl)-2H-furan-5-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.82% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.58% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.86% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 94.57% | 100.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 92.98% | 93.40% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.17% | 95.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 91.82% | 96.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.23% | 97.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 88.36% | 93.04% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.64% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.55% | 94.45% |
| CHEMBL1871 | P10275 | Androgen Receptor | 87.09% | 96.43% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.43% | 99.23% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 85.90% | 94.78% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.93% | 82.69% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 84.90% | 86.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.11% | 94.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.63% | 97.14% |
| CHEMBL5028 | O14672 | ADAM10 | 80.34% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.32% | 95.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.21% | 91.11% |
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.
| Asclepias curassavica |
| PubChem | 163039238 |
| LOTUS | LTS0170122 |
| wikiData | Q105282089 |