[9,16,21-Trihydroxy-5-(hydroxymethyl)-22-methoxy-13,20,25-trimethyl-4,24-dioxo-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 | 249b4d79-daf5-4d05-9fde-e59e97f8ed72 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [9,16,21-trihydroxy-5-(hydroxymethyl)-22-methoxy-13,20,25-trimethyl-4,24-dioxo-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(C8O)OC)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(C8O)OC)C)C)O)CO)C)O |
| InChI | InChI=1S/C36H42O11/c1-7-14(2)27(38)45-13-34(43)21-8-18(21)31(4)22(34)10-17-16(12-37)29(40)46-35(17)23(31)11-33(42)20-9-19(20)32(5)26(33)25(35)24-15(3)28(39)47-36(24,44-6)30(32)41/h7,18-23,30,37,41-43H,8-13H2,1-6H3 |
| InChI Key | QEKDFQHMYVWLIF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H42O11 |
| Molecular Weight | 650.70 g/mol |
| Exact Mass | 650.27271215 g/mol |
| Topological Polar Surface Area (TPSA) | 169.00 Ų |
| XlogP | 0.10 |
| There are no found synonyms. |
![2D Structure of [9,16,21-Trihydroxy-5-(hydroxymethyl)-22-methoxy-13,20,25-trimethyl-4,24-dioxo-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/2023/11/1303b900-83c2-11ee-bf93-7d7370ae37a6.jpg "2D Structure of [9,16,21-Trihydroxy-5-(hydroxymethyl)-22-methoxy-13,20,25-trimethyl-4,24-dioxo-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 | 99.03% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.05% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.58% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.89% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.59% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.88% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.14% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.68% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.29% | 82.69% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.57% | 97.25% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.27% | 96.95% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 87.94% | 98.75% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.28% | 97.14% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.83% | 96.61% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.55% | 91.07% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.33% | 96.47% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.13% | 99.17% |
| CHEMBL5028 | O14672 | ADAM10 | 80.95% | 97.50% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.20% | 96.43% |
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 | 75216093 |
| LOTUS | LTS0208218 |
| wikiData | Q105219257 |