(1S,2R,8R,11R,16R,17R)-16-(furan-3-yl)-2,7,7,11,17-pentamethyl-6,15-dioxatetracyclo[9.8.0.02,8.012,17]nonadeca-3,12-diene-5,10,14-trione
| Internal ID | 33067684-f680-428f-b752-5c003da1f3b1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
| IUPAC Name | (1S,2R,8R,11R,16R,17R)-16-(furan-3-yl)-2,7,7,11,17-pentamethyl-6,15-dioxatetracyclo[9.8.0.02,8.012,17]nonadeca-3,12-diene-5,10,14-trione |
| SMILES (Canonical) | CC1(C2CC(=O)C3(C(C2(C=CC(=O)O1)C)CCC4(C3=CC(=O)OC4C5=COC=C5)C)C)C |
| SMILES (Isomeric) | C[C@@]12CC[C@H]3[C@]4(C=CC(=O)OC([C@@H]4CC(=O)[C@]3(C1=CC(=O)O[C@H]2C5=COC=C5)C)(C)C)C |
| InChI | InChI=1S/C26H30O6/c1-23(2)17-12-19(27)26(5)16(24(17,3)10-7-20(28)32-23)6-9-25(4)18(26)13-21(29)31-22(25)15-8-11-30-14-15/h7-8,10-11,13-14,16-17,22H,6,9,12H2,1-5H3/t16-,17-,22-,24+,25+,26+/m0/s1 |
| InChI Key | YZZFROHUVGUEKN-DHQATEERSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H30O6 |
| Molecular Weight | 438.50 g/mol |
| Exact Mass | 438.20423867 g/mol |
| Topological Polar Surface Area (TPSA) | 82.80 Ų |
| XlogP | 3.60 |
| There are no found synonyms. |
![2D Structure of (1S,2R,8R,11R,16R,17R)-16-(furan-3-yl)-2,7,7,11,17-pentamethyl-6,15-dioxatetracyclo[9.8.0.02,8.012,17]nonadeca-3,12-diene-5,10,14-trione](https://plantaedb.com/storage/docs/compounds/2023/11/5cd3ac40-83cd-11ee-a866-b53a6b7afe7a.jpg "2D Structure of (1S,2R,8R,11R,16R,17R)-16-(furan-3-yl)-2,7,7,11,17-pentamethyl-6,15-dioxatetracyclo[9.8.0.02,8.012,17]nonadeca-3,12-diene-5,10,14-trione")
| 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 | 95.65% | 91.11% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 91.97% | 91.38% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 91.14% | 92.97% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.89% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.80% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.62% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.47% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.99% | 94.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.20% | 94.75% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 83.17% | 85.30% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.75% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.45% | 82.69% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 80.63% | 96.00% |
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.
| Harrisonia abyssinica |
| PubChem | 162957925 |
| LOTUS | LTS0124058 |
| wikiData | Q105369621 |