(1S,2R,4S,7S,8S,11R,12R,18S,20R)-7-(furan-3-yl)-20-hydroxy-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-ene-5,15-dione
| Internal ID | bf79f440-18a7-4099-85ba-102b7ac5cfaa |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
| IUPAC Name | (1S,2R,4S,7S,8S,11R,12R,18S,20R)-7-(furan-3-yl)-20-hydroxy-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-ene-5,15-dione |
| SMILES (Canonical) | CC1(C2CC(C3(C(C2(C=CC(=O)O1)C)CCC4(C35C(O5)C(=O)OC4C6=COC=C6)C)C)O)C |
| SMILES (Isomeric) | C[C@@]12CC[C@@H]3[C@]4(C=CC(=O)OC([C@H]4C[C@H]([C@]3([C@@]15[C@H](O5)C(=O)O[C@H]2C6=COC=C6)C)O)(C)C)C |
| InChI | InChI=1S/C26H32O7/c1-22(2)16-12-17(27)25(5)15(23(16,3)9-7-18(28)32-22)6-10-24(4)19(14-8-11-30-13-14)31-21(29)20-26(24,25)33-20/h7-9,11,13,15-17,19-20,27H,6,10,12H2,1-5H3/t15-,16-,17-,19+,20-,23-,24+,25+,26-/m1/s1 |
| InChI Key | ADZYDUJXHKLXCN-BKFSJMOCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H32O7 |
| Molecular Weight | 456.50 g/mol |
| Exact Mass | 456.21480336 g/mol |
| Topological Polar Surface Area (TPSA) | 98.50 Ų |
| XlogP | 3.50 |
| There are no found synonyms. |
![2D Structure of (1S,2R,4S,7S,8S,11R,12R,18S,20R)-7-(furan-3-yl)-20-hydroxy-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-ene-5,15-dione](https://plantaedb.com/storage/docs/compounds/2023/11/790e33e0-8533-11ee-80d4-af204bf1ae7b.jpg "2D Structure of (1S,2R,4S,7S,8S,11R,12R,18S,20R)-7-(furan-3-yl)-20-hydroxy-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-ene-5,15-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 | 96.60% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.64% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.11% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.53% | 99.23% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.02% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.75% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.69% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.59% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.08% | 94.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 83.06% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.02% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.77% | 95.89% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 81.92% | 91.38% |
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 × aurantium |
| PubChem | 163186369 |
| LOTUS | LTS0039883 |
| wikiData | Q104909916 |