[16,21,22-Trihydroxy-5-(hydroxymethyl)-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 acetate
| Internal ID | 61e37ea3-a3e8-43b2-a85e-61fb7b42c1d3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [16,21,22-trihydroxy-5-(hydroxymethyl)-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 acetate |
| SMILES (Canonical) | CC1=C2C3=C4C(C5CC5C4(CC6C37C(=C(C(=O)O7)CO)CC8C6(C9CC9C8COC(=O)C)C)O)(C(C2(OC1=O)O)O)C |
| SMILES (Isomeric) | CC1=C2C3=C4C(C5CC5C4(CC6C37C(=C(C(=O)O7)CO)CC8C6(C9CC9C8COC(=O)C)C)O)(C(C2(OC1=O)O)O)C |
| InChI | InChI=1S/C32H36O10/c1-11-22-23-24-29(4,27(37)32(22,39)42-25(11)35)19-7-20(19)30(24,38)8-21-28(3)16-5-13(16)15(10-40-12(2)34)17(28)6-18-14(9-33)26(36)41-31(18,21)23/h13,15-17,19-21,27,33,37-39H,5-10H2,1-4H3 |
| InChI Key | YVBZZMQKQQLIAH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H36O10 |
| Molecular Weight | 580.60 g/mol |
| Exact Mass | 580.23084734 g/mol |
| Topological Polar Surface Area (TPSA) | 160.00 Ų |
| XlogP | -0.40 |
| There are no found synonyms. |
![2D Structure of [16,21,22-Trihydroxy-5-(hydroxymethyl)-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 acetate](https://plantaedb.com/storage/docs/compounds/2023/11/f2fc3780-8577-11ee-9367-515b96aad8b8.jpg "2D Structure of [16,21,22-Trihydroxy-5-(hydroxymethyl)-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 acetate")
| 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 | 99.04% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.52% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.61% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.27% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.17% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.78% | 97.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.98% | 96.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.60% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.01% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.73% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.56% | 99.23% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.12% | 82.69% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.40% | 96.61% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.02% | 97.21% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.28% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.09% | 97.14% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 80.31% | 96.39% |
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 | 75214754 |
| LOTUS | LTS0056874 |
| wikiData | Q105365172 |