[(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] (2R,3R)-2-hydroxy-3-methylpentanoate
| Internal ID | cc92def2-1abb-4237-91fe-5e724f1c842a |
| 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] (2R,3R)-2-hydroxy-3-methylpentanoate |
| SMILES (Canonical) | CCC(C)C(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)O |
| SMILES (Isomeric) | CC[C@@H](C)[C@H](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)O |
| InChI | InChI=1S/C36H46O13/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/h10-13,16,18-19,23-25,28-31,41H,3,9,14-15,17H2,1-2,4-8H3/t19-,23+,24-,25-,28-,29-,30-,31+,33+,34-,35-,36-/m1/s1 |
| InChI Key | YRFRXISQCYTJMQ-XNHRFCQFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H46O13 |
| Molecular Weight | 686.70 g/mol |
| Exact Mass | 686.29384152 g/mol |
| Topological Polar Surface Area (TPSA) | 177.00 Ų |
| XlogP | 3.50 |
| 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] (2R,3R)-2-hydroxy-3-methylpentanoate](https://plantaedb.com/storage/docs/compounds/2023/11/79b699a0-85d5-11ee-921b-4310eebc5295.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] (2R,3R)-2-hydroxy-3-methylpentanoate")
| 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 | 98.87% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.80% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.64% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.11% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.31% | 98.95% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 92.22% | 91.24% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.96% | 96.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.86% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.68% | 91.19% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.56% | 94.73% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 87.23% | 91.65% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 87.20% | 95.71% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.18% | 90.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.05% | 89.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 86.42% | 97.28% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 86.25% | 80.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.09% | 96.38% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.78% | 92.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.25% | 99.23% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 83.81% | 94.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.72% | 97.14% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.45% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.11% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.67% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.37% | 95.56% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.23% | 97.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.19% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.72% | 86.33% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.54% | 94.33% |
| CHEMBL5028 | O14672 | ADAM10 | 81.47% | 97.50% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.46% | 98.03% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.27% | 90.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.71% | 96.90% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 80.40% | 95.71% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.29% | 98.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.04% | 97.09% |
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.
| Guarea guidonia |
| Turraea mombassana |
| PubChem | 101937079 |
| LOTUS | LTS0079552 |
| wikiData | Q105352772 |