[(1R,3S,4S,5Z,8S,9S)-9-acetyloxy-6-(acetyloxymethyl)-3-[(2S)-1-acetyloxypropan-2-yl]-4,8-dihydroxy-10-methylidenecyclodec-5-en-1-yl] (2R,3S)-3-acetyloxy-2-methylbutanoate
| Internal ID | 9ee55a1a-b1c9-4b38-80d2-a0d7c15056bb |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives |
| IUPAC Name | [(1R,3S,4S,5Z,8S,9S)-9-acetyloxy-6-(acetyloxymethyl)-3-[(2S)-1-acetyloxypropan-2-yl]-4,8-dihydroxy-10-methylidenecyclodec-5-en-1-yl] (2R,3S)-3-acetyloxy-2-methylbutanoate |
| SMILES (Canonical) | CC(COC(=O)C)C1CC(C(=C)C(C(CC(=CC1O)COC(=O)C)O)OC(=O)C)OC(=O)C(C)C(C)OC(=O)C |
| SMILES (Isomeric) | C[C@H](COC(=O)C)[C@@H]1C[C@H](C(=C)[C@@H]([C@H](C/C(=C/[C@H]1O)/COC(=O)C)O)OC(=O)C)OC(=O)[C@H](C)[C@H](C)OC(=O)C |
| InChI | InChI=1S/C28H42O12/c1-14(12-36-18(5)29)23-11-26(40-28(35)15(2)17(4)38-20(7)31)16(3)27(39-21(8)32)25(34)10-22(9-24(23)33)13-37-19(6)30/h9,14-15,17,23-27,33-34H,3,10-13H2,1-2,4-8H3/b22-9-/t14-,15-,17+,23+,24-,25+,26-,27+/m1/s1 |
| InChI Key | OMFZIXVNRKLPFK-ZCAUCVLZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H42O12 |
| Molecular Weight | 570.60 g/mol |
| Exact Mass | 570.26762677 g/mol |
| Topological Polar Surface Area (TPSA) | 172.00 Ų |
| XlogP | 0.90 |
| There are no found synonyms. |
![2D Structure of [(1R,3S,4S,5Z,8S,9S)-9-acetyloxy-6-(acetyloxymethyl)-3-[(2S)-1-acetyloxypropan-2-yl]-4,8-dihydroxy-10-methylidenecyclodec-5-en-1-yl] (2R,3S)-3-acetyloxy-2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/4e3e8590-8689-11ee-9808-038ead8bb76f.jpg "2D Structure of [(1R,3S,4S,5Z,8S,9S)-9-acetyloxy-6-(acetyloxymethyl)-3-[(2S)-1-acetyloxypropan-2-yl]-4,8-dihydroxy-10-methylidenecyclodec-5-en-1-yl] (2R,3S)-3-acetyloxy-2-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.58% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.56% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.18% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.72% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.68% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.04% | 91.49% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.89% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.85% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.53% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.21% | 96.95% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 84.39% | 94.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.91% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.28% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.57% | 96.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.17% | 97.21% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.71% | 97.79% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.22% | 93.56% |
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.
| Salvia chinensis |
| PubChem | 162848733 |
| LOTUS | LTS0156601 |
| wikiData | Q105194319 |