methyl 2-[(3R,4R)-4-[(1aR,3S,3aR,4R,5R,6R,7aS)-4,5-diacetyloxy-3-(furan-3-yl)-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-6-yl]-2,2,4-trimethyl-7-oxo-3H-oxepin-3-yl]acetate
| Internal ID | c51d371e-1d92-4731-ab6b-b51be8a28efe |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives |
| IUPAC Name | methyl 2-[(3R,4R)-4-[(1aR,3S,3aR,4R,5R,6R,7aS)-4,5-diacetyloxy-3-(furan-3-yl)-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-6-yl]-2,2,4-trimethyl-7-oxo-3H-oxepin-3-yl]acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H38O10/c1-16-25(29(6)11-9-23(34)41-28(4,5)21(29)14-24(35)36-8)26(38-17(2)32)27(39-18(3)33)30(7)20(19-10-12-37-15-19)13-22-31(16,30)40-22/h9-12,15,20-22,25-27H,1,13-14H2,2-8H3/t20-,21-,22+,25+,26+,27-,29-,30+,31+/m0/s1 |
| InChI Key | MSSOWMKHNCZKHQ-GBEKPWSLSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C31H38O10 |
| Molecular Weight | 570.60 g/mol |
| Exact Mass | 570.24649740 g/mol |
| Topological Polar Surface Area (TPSA) | 131.00 Ų |
| XlogP | 2.90 |
| There are no found synonyms. |
![2D Structure of methyl 2-[(3R,4R)-4-[(1aR,3S,3aR,4R,5R,6R,7aS)-4,5-diacetyloxy-3-(furan-3-yl)-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-6-yl]-2,2,4-trimethyl-7-oxo-3H-oxepin-3-yl]acetate](https://plantaedb.com/storage/docs/compounds/2023/11/88b31cf0-853a-11ee-b9fa-4b04198210ba.jpg "2D Structure of methyl 2-[(3R,4R)-4-[(1aR,3S,3aR,4R,5R,6R,7aS)-4,5-diacetyloxy-3-(furan-3-yl)-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-6-yl]-2,2,4-trimethyl-7-oxo-3H-oxepin-3-yl]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 | 98.82% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.22% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.89% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.84% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.07% | 94.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 90.37% | 91.24% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.72% | 91.19% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.31% | 90.00% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 87.25% | 81.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.22% | 95.89% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 85.06% | 97.28% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.98% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.51% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.24% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.18% | 99.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.60% | 95.50% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.97% | 83.82% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.16% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.59% | 99.23% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.15% | 96.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.11% | 97.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.07% | 94.33% |
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.
| Dysoxylum malabaricum |
| Nymania capensis |
| PubChem | 101420267 |
| LOTUS | LTS0157184 |
| wikiData | Q105171381 |