[(1R,5R,6S,8S,9S,10S,13S,14R,15S)-8-hydroxy-5-(3-hydroxy-3-methylbutanoyl)oxy-10-methyl-11-oxo-4,12-dioxapentacyclo[7.7.0.01,6.02,13.010,15]hexadec-2-en-14-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate
| Internal ID | 08ee7cca-c4be-4795-8ae2-1adffb9c560b |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | [(1R,5R,6S,8S,9S,10S,13S,14R,15S)-8-hydroxy-5-(3-hydroxy-3-methylbutanoyl)oxy-10-methyl-11-oxo-4,12-dioxapentacyclo[7.7.0.01,6.02,13.010,15]hexadec-2-en-14-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate |
| SMILES (Canonical) | CC1C(O1)(C)C(=O)OC2C3CC45C6CC(C4C3(C(=O)OC2C5=COC6OC(=O)CC(C)(C)O)C)O |
| SMILES (Isomeric) | C[C@@H]1[C@@](O1)(C)C(=O)O[C@@H]2[C@H]3C[C@]45[C@@H]6C[C@@H]([C@@H]4[C@]3(C(=O)O[C@H]2C5=CO[C@@H]6OC(=O)CC(C)(C)O)C)O |
| InChI | InChI=1S/C25H32O10/c1-10-24(5,35-10)21(29)34-16-12-7-25-11-6-14(26)18(25)23(12,4)20(28)33-17(16)13(25)9-31-19(11)32-15(27)8-22(2,3)30/h9-12,14,16-19,26,30H,6-8H2,1-5H3/t10-,11-,12-,14+,16-,17+,18-,19-,23+,24+,25-/m1/s1 |
| InChI Key | MTSOBXIXNFODRC-OMYSBJTESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H32O10 |
| Molecular Weight | 492.50 g/mol |
| Exact Mass | 492.19954721 g/mol |
| Topological Polar Surface Area (TPSA) | 141.00 Ų |
| XlogP | 0.40 |
| There are no found synonyms. |
![2D Structure of [(1R,5R,6S,8S,9S,10S,13S,14R,15S)-8-hydroxy-5-(3-hydroxy-3-methylbutanoyl)oxy-10-methyl-11-oxo-4,12-dioxapentacyclo[7.7.0.01,6.02,13.010,15]hexadec-2-en-14-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/a368a620-8584-11ee-a064-39b0d0459001.jpg "2D Structure of [(1R,5R,6S,8S,9S,10S,13S,14R,15S)-8-hydroxy-5-(3-hydroxy-3-methylbutanoyl)oxy-10-methyl-11-oxo-4,12-dioxapentacyclo[7.7.0.01,6.02,13.010,15]hexadec-2-en-14-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate")
| 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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.91% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.01% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.80% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.26% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.96% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 91.84% | 91.07% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 91.56% | 97.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.74% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.71% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.65% | 83.82% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.12% | 86.33% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.30% | 97.79% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.94% | 99.23% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.54% | 82.69% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.44% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.62% | 94.73% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 82.66% | 97.33% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.37% | 98.03% |
| CHEMBL5028 | O14672 | ADAM10 | 80.97% | 97.50% |
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.
| Ardisia japonica |
| Trixis grisebachii |
| PubChem | 163045663 |
| LOTUS | LTS0122849 |
| wikiData | Q105298669 |