[(1aR,3S,3aR,4R,5R,6R,7aS)-6-[(2S,3R,4R)-2-(acetyloxymethyl)-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxo-3H-oxepin-4-yl]-5-formyloxy-3-(furan-3-yl)-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-4-yl] (3R)-3-methyl-2-oxopentanoate
| Internal ID | f1e3818f-bd64-4822-ad9f-bf63e0ce0c34 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives |
| IUPAC Name | [(1aR,3S,3aR,4R,5R,6R,7aS)-6-[(2S,3R,4R)-2-(acetyloxymethyl)-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxo-3H-oxepin-4-yl]-5-formyloxy-3-(furan-3-yl)-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-4-yl] (3R)-3-methyl-2-oxopentanoate |
| SMILES (Canonical) | CCC(C)C(=O)C(=O)OC1C(C(C(=C)C23C1(C(CC2O3)C4=COC=C4)C)C5(C=CC(=O)OC(C5CC(=O)OC)(C)COC(=O)C)C)OC=O |
| SMILES (Isomeric) | CC[C@@H](C)C(=O)C(=O)O[C@H]1[C@@H]([C@@H](C(=C)[C@]23[C@@]1([C@@H](C[C@H]2O3)C4=COC=C4)C)[C@]5(C=CC(=O)O[C@]([C@@H]5CC(=O)OC)(C)COC(=O)C)C)OC=O |
| InChI | InChI=1S/C36H44O13/c1-9-19(2)29(41)32(42)47-31-30(46-18-37)28(20(3)36-25(48-36)14-23(35(31,36)7)22-11-13-44-16-22)33(5)12-10-26(39)49-34(6,17-45-21(4)38)24(33)15-27(40)43-8/h10-13,16,18-19,23-25,28,30-31H,3,9,14-15,17H2,1-2,4-8H3/t19-,23+,24-,25-,28-,30-,31+,33+,34-,35-,36-/m1/s1 |
| InChI Key | YROOEMWWEMCMGH-OOTCYIBOSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C36H44O13 |
| Molecular Weight | 684.70 g/mol |
| Exact Mass | 684.27819145 g/mol |
| Topological Polar Surface Area (TPSA) | 174.00 Ų |
| XlogP | 3.70 |
| There are no found synonyms. |
![2D Structure of [(1aR,3S,3aR,4R,5R,6R,7aS)-6-[(2S,3R,4R)-2-(acetyloxymethyl)-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxo-3H-oxepin-4-yl]-5-formyloxy-3-(furan-3-yl)-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-4-yl] (3R)-3-methyl-2-oxopentanoate](https://plantaedb.com/storage/docs/compounds/2023/11/ec89f600-85be-11ee-87e7-1d325b9e78dd.jpg "2D Structure of [(1aR,3S,3aR,4R,5R,6R,7aS)-6-[(2S,3R,4R)-2-(acetyloxymethyl)-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxo-3H-oxepin-4-yl]-5-formyloxy-3-(furan-3-yl)-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-4-yl] (3R)-3-methyl-2-oxopentanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.62% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.09% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.13% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.66% | 90.17% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 93.96% | 91.24% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.08% | 96.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.34% | 95.89% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 91.27% | 91.65% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.64% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.87% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.29% | 90.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.92% | 96.38% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.60% | 92.62% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.24% | 91.19% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 85.22% | 80.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.86% | 95.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.67% | 89.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.37% | 97.28% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.25% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.13% | 97.14% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.74% | 98.75% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 83.25% | 100.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 83.10% | 95.71% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.93% | 96.90% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.78% | 92.88% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.71% | 97.50% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 82.67% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.27% | 95.56% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.24% | 94.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.52% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.44% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.38% | 94.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.33% | 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.
| Turraea mombassana |
| PubChem | 102074303 |
| LOTUS | LTS0028021 |
| wikiData | Q105352934 |