16-Hydroxy-2,9,13,17,17-pentamethyl-7-(4-methylpent-3-enyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-6,19-dione
| Internal ID | 31428d28-9fb7-4f53-baef-69c7d218c91a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 16-hydroxy-2,9,13,17,17-pentamethyl-7-(4-methylpent-3-enyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-6,19-dione |
| SMILES (Canonical) | CC(=CCCC1C2C(CC3(C2(CCC4C3=CC(=O)C5C4(CCC(C5(C)C)O)C)C)C)OC1=O)C |
| SMILES (Isomeric) | CC(=CCCC1C2C(CC3(C2(CCC4C3=CC(=O)C5C4(CCC(C5(C)C)O)C)C)C)OC1=O)C |
| InChI | InChI=1S/C30H44O4/c1-17(2)9-8-10-18-24-22(34-26(18)33)16-30(7)20-15-21(31)25-27(3,4)23(32)12-13-28(25,5)19(20)11-14-29(24,30)6/h9,15,18-19,22-25,32H,8,10-14,16H2,1-7H3 |
| InChI Key | OWDAIHNVLSQWBW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H44O4 |
| Molecular Weight | 468.70 g/mol |
| Exact Mass | 468.32395988 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 6.10 |
| 1222475-77-5 |
| CID 102004566 |
![2D Structure of 16-Hydroxy-2,9,13,17,17-pentamethyl-7-(4-methylpent-3-enyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-6,19-dione](https://plantaedb.com/storage/docs/compounds/2023/11/0c341e90-85bf-11ee-b47f-d1e7a0c8aed7.jpg "2D Structure of 16-Hydroxy-2,9,13,17,17-pentamethyl-7-(4-methylpent-3-enyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-6,19-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 | 97.02% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.47% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.08% | 96.09% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 93.86% | 94.78% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.65% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.55% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.88% | 97.09% |
| CHEMBL204 | P00734 | Thrombin | 87.35% | 96.01% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.68% | 96.38% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.52% | 95.93% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.30% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.74% | 95.56% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.16% | 89.34% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.29% | 82.69% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.38% | 95.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.11% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.65% | 94.75% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.00% | 94.33% |
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.
| Melia azedarach |
| PubChem | 75149272 |
| LOTUS | LTS0126630 |
| wikiData | Q105201925 |