17-(furan-3-yl)-7-hydroxy-4,4,8,10,13-pentamethyl-6,7,9,11,12,17-hexahydro-5H-cyclopenta[a]phenanthrene-3,16-dione
| Internal ID | 48ef377f-26c0-4359-abbe-41bebd7bc344 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
| IUPAC Name | 17-(furan-3-yl)-7-hydroxy-4,4,8,10,13-pentamethyl-6,7,9,11,12,17-hexahydro-5H-cyclopenta[a]phenanthrene-3,16-dione |
| SMILES (Canonical) | CC1(C2CC(C3(C(C2(C=CC1=O)C)CCC4(C3=CC(=O)C4C5=COC=C5)C)C)O)C |
| SMILES (Isomeric) | CC1(C2CC(C3(C(C2(C=CC1=O)C)CCC4(C3=CC(=O)C4C5=COC=C5)C)C)O)C |
| InChI | InChI=1S/C26H32O4/c1-23(2)18-13-21(29)26(5)17(24(18,3)10-7-20(23)28)6-9-25(4)19(26)12-16(27)22(25)15-8-11-30-14-15/h7-8,10-12,14,17-18,21-22,29H,6,9,13H2,1-5H3 |
| InChI Key | BAMHPKTZTBFUOH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H32O4 |
| Molecular Weight | 408.50 g/mol |
| Exact Mass | 408.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 67.50 Ų |
| XlogP | 4.30 |
| There are no found synonyms. |
![2D Structure of 17-(furan-3-yl)-7-hydroxy-4,4,8,10,13-pentamethyl-6,7,9,11,12,17-hexahydro-5H-cyclopenta[a]phenanthrene-3,16-dione](https://plantaedb.com/storage/docs/compounds/2023/11/88dda3d0-865c-11ee-8f43-33597e7e62a7.jpg "2D Structure of 17-(furan-3-yl)-7-hydroxy-4,4,8,10,13-pentamethyl-6,7,9,11,12,17-hexahydro-5H-cyclopenta[a]phenanthrene-3,16-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 |
|---|---|---|---|---|
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.57% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.97% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.65% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.57% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.47% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.76% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.49% | 99.23% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 87.96% | 91.38% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.69% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.68% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.41% | 82.69% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.54% | 89.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.01% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.94% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.47% | 90.71% |
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.
| Azadirachta indica |
| PubChem | 13875739 |
| LOTUS | LTS0238155 |
| wikiData | Q104922291 |