(16-Hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl) 3-methylbutanoate
| Internal ID | 9375e4a9-afbd-4254-9b8a-794c59e3a7f9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (16-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl) 3-methylbutanoate |
| SMILES (Canonical) | CC(C)CC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC(C45C3(CCC6(C4CC(CC6)(C)C)C(=O)O5)C)O)C)C |
| SMILES (Isomeric) | CC(C)CC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC(C45C3(CCC6(C4CC(CC6)(C)C)C(=O)O5)C)O)C)C |
| InChI | InChI=1S/C35H56O5/c1-21(2)18-27(37)39-26-11-12-31(7)22(30(26,5)6)10-13-32(8)23(31)19-25(36)35-24-20-29(3,4)14-16-34(24,28(38)40-35)17-15-33(32,35)9/h21-26,36H,10-20H2,1-9H3 |
| InChI Key | GNJJUUANDYFCDK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H56O5 |
| Molecular Weight | 556.80 g/mol |
| Exact Mass | 556.41277488 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 8.30 |
| There are no found synonyms. |
![2D Structure of (16-Hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl) 3-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/7fd7da40-85e4-11ee-9a97-59464927ccc2.jpg "2D Structure of (16-Hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl) 3-methylbutanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 95.95% | 96.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.42% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.19% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 94.16% | 82.69% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.11% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.57% | 97.09% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 92.18% | 94.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.66% | 98.95% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 89.21% | 95.17% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 89.17% | 92.98% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.96% | 90.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.63% | 92.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.55% | 89.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.97% | 91.07% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.91% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.29% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.83% | 95.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.46% | 90.08% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.13% | 99.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.08% | 97.25% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 82.97% | 88.42% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.86% | 97.79% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.05% | 91.19% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.13% | 95.71% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.37% | 82.50% |
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.
| Patrinia rupestris |
| PubChem | 162900102 |
| LOTUS | LTS0180014 |
| wikiData | Q105012627 |