methyl 2-[(1R,2R,4S,7R,8S,10S,11R,12R,13R,16R)-10-hydroxy-7-(2-hydroxy-5-oxo-2H-furan-3-yl)-1,8,12,15,15-pentamethyl-5,18-dioxo-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecan-13-yl]acetate
| Internal ID | 3fb392cb-05f1-4b3c-a7cb-44f0ac42af5e |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones |
| IUPAC Name | methyl 2-[(1R,2R,4S,7R,8S,10S,11R,12R,13R,16R)-10-hydroxy-7-(2-hydroxy-5-oxo-2H-furan-3-yl)-1,8,12,15,15-pentamethyl-5,18-dioxo-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecan-13-yl]acetate |
| SMILES (Canonical) | CC1(C2CC(=O)C3(C(C2(C(O1)CC(=O)OC)C)C(CC4(C35C(O5)C(=O)OC4C6=CC(=O)OC6O)C)O)C)C |
| SMILES (Isomeric) | C[C@@]12C[C@@H]([C@@H]3[C@@]4([C@@H](CC(=O)[C@]3([C@@]15[C@H](O5)C(=O)O[C@H]2C6=CC(=O)OC6O)C)C(O[C@@H]4CC(=O)OC)(C)C)C)O |
| InChI | InChI=1S/C27H34O11/c1-23(2)13-8-14(29)26(5)18(25(13,4)15(37-23)9-16(30)34-6)12(28)10-24(3)19(11-7-17(31)35-21(11)32)36-22(33)20-27(24,26)38-20/h7,12-13,15,18-21,28,32H,8-10H2,1-6H3/t12-,13-,15+,18+,19-,20+,21?,24-,25+,26+,27+/m0/s1 |
| InChI Key | XVYDOXSQOXSOED-PDJNUNDDSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C27H34O11 |
| Molecular Weight | 534.60 g/mol |
| Exact Mass | 534.21011190 g/mol |
| Topological Polar Surface Area (TPSA) | 158.00 Ų |
| XlogP | -0.40 |
| There are no found synonyms. |
![2D Structure of methyl 2-[(1R,2R,4S,7R,8S,10S,11R,12R,13R,16R)-10-hydroxy-7-(2-hydroxy-5-oxo-2H-furan-3-yl)-1,8,12,15,15-pentamethyl-5,18-dioxo-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecan-13-yl]acetate](https://plantaedb.com/storage/docs/compounds/2023/11/f0cd7970-863d-11ee-a598-ad708dbf710b.jpg "2D Structure of methyl 2-[(1R,2R,4S,7R,8S,10S,11R,12R,13R,16R)-10-hydroxy-7-(2-hydroxy-5-oxo-2H-furan-3-yl)-1,8,12,15,15-pentamethyl-5,18-dioxo-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecan-13-yl]acetate")
| 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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.48% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.18% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.39% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.45% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.63% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.42% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.27% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.21% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.32% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.07% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.74% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.46% | 90.00% |
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.
| Cajanus cajan |
| Clausena emarginata |
| Gynostemma pentaphyllum |
| Litsea sericea |
| Neolitsea aciculata |
| PubChem | 90670768 |
| LOTUS | LTS0206682 |
| wikiData | Q105202327 |