[5-(Acetyloxymethyl)-9,16,21,22-tetrahydroxy-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 | 90d5e516-31ce-495b-8820-6c6437bae45e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [5-(acetyloxymethyl)-9,16,21,22-tetrahydroxy-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)O)C)C)O)COC(=O)C)C)O |
| SMILES (Isomeric) | CC=C(C)C(=O)OCC1(C2CC2C3(C1CC4=C(C(=O)OC45C3CC6(C7CC7C8(C6=C5C9=C(C(=O)OC9(C8O)O)C)C)O)COC(=O)C)C)O |
| InChI | InChI=1S/C37H42O12/c1-7-14(2)28(39)47-13-35(44)22-8-19(22)32(5)23(35)10-18-17(12-46-16(4)38)30(41)48-36(18)24(32)11-34(43)21-9-20(21)33(6)27(34)26(36)25-15(3)29(40)49-37(25,45)31(33)42/h7,19-24,31,42-45H,8-13H2,1-6H3 |
| InChI Key | FYTGVSJFROTUKO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C37H42O12 |
| Molecular Weight | 678.70 g/mol |
| Exact Mass | 678.26762677 g/mol |
| Topological Polar Surface Area (TPSA) | 186.00 Ų |
| XlogP | -0.40 |
| [(2R,8R,9S,10S,12R,13S,14S,16S,17S,19R,20S,21R,22S)-5-(acetyloxymethyl)-9,16,21,22-tetrahydroxy-13,20,25-trimethyl-4,24-dioxo-3,23-dioxanonacyclo[14.10.1.0^{2,6.0^{2,14.0^{8,13.0^{10,12.0^{17,19.0^{20,27.0^{22,26]heptacosa-1(27),5,25-trien-9-yl]methyl (E)-2-methylbut-2-enoate |
![2D Structure of [5-(Acetyloxymethyl)-9,16,21,22-tetrahydroxy-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/e9d7cee0-854d-11ee-b5f5-6901f6c9ff5d.jpg "2D Structure of [5-(Acetyloxymethyl)-9,16,21,22-tetrahydroxy-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 | 98.79% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.77% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.51% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.57% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.20% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.85% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.97% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.94% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.55% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.41% | 99.23% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.58% | 96.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.72% | 97.21% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.27% | 97.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.35% | 99.17% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.87% | 98.75% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.75% | 95.93% |
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.
| Sarcandra glabra |
| PubChem | 75058466 |
| LOTUS | LTS0259226 |
| wikiData | Q105004713 |