[9,16,22-Trihydroxy-5-(hydroxymethyl)-13,20,25-trimethyl-4,21,24-trioxo-3,23-dioxanonacyclo[14.10.1.02,6.02,14.08,13.010,12.017,19.020,27.022,26]heptacosa-1(27),5,25-trien-9-yl]methyl 2-methylbut-2-enoate
| Internal ID | 122d8de9-71de-45ee-8375-856dd3ccb5e6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [9,16,22-trihydroxy-5-(hydroxymethyl)-13,20,25-trimethyl-4,21,24-trioxo-3,23-dioxanonacyclo[14.10.1.02,6.02,14.08,13.010,12.017,19.020,27.022,26]heptacosa-1(27),5,25-trien-9-yl]methyl 2-methylbut-2-enoate |
| SMILES (Canonical) | CC=C(C)C(=O)OCC1(C2CC2C3(C1CC4=C(C(=O)OC45C3CC6(C7CC7C8(C6=C5C9=C(C(=O)OC9(C8=O)O)C)C)O)CO)C)O |
| SMILES (Isomeric) | CC=C(C)C(=O)OCC1(C2CC2C3(C1CC4=C(C(=O)OC45C3CC6(C7CC7C8(C6=C5C9=C(C(=O)OC9(C8=O)O)C)C)O)CO)C)O |
| InChI | InChI=1S/C35H38O11/c1-6-13(2)26(37)44-12-33(42)20-7-17(20)30(4)21(33)9-16-15(11-36)28(39)45-34(16)22(30)10-32(41)19-8-18(19)31(5)25(32)24(34)23-14(3)27(38)46-35(23,43)29(31)40/h6,17-22,36,41-43H,7-12H2,1-5H3 |
| InChI Key | ZQLYMESAUXEDKH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H38O11 |
| Molecular Weight | 634.70 g/mol |
| Exact Mass | 634.24141202 g/mol |
| Topological Polar Surface Area (TPSA) | 177.00 Ų |
| XlogP | -0.10 |
| There are no found synonyms. |
![2D Structure of [9,16,22-Trihydroxy-5-(hydroxymethyl)-13,20,25-trimethyl-4,21,24-trioxo-3,23-dioxanonacyclo[14.10.1.02,6.02,14.08,13.010,12.017,19.020,27.022,26]heptacosa-1(27),5,25-trien-9-yl]methyl 2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/ea6cf820-80d3-11ee-b0df-433aae3b3798.jpg "2D Structure of [9,16,22-Trihydroxy-5-(hydroxymethyl)-13,20,25-trimethyl-4,21,24-trioxo-3,23-dioxanonacyclo[14.10.1.02,6.02,14.08,13.010,12.017,19.020,27.022,26]heptacosa-1(27),5,25-trien-9-yl]methyl 2-methylbut-2-enoate")
| 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 | 99.26% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.96% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 94.74% | 82.69% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.70% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.58% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.34% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.18% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.62% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.50% | 95.93% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.82% | 99.23% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.30% | 96.95% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 86.27% | 91.24% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.94% | 96.61% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.12% | 97.14% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.79% | 94.75% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.07% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.40% | 86.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.46% | 91.07% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.24% | 89.34% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.44% | 97.79% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.07% | 90.17% |
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.
| Chloranthus multistachys |
| PubChem | 75216094 |
| LOTUS | LTS0209254 |
| wikiData | Q105381538 |