[6-[4-Acetyloxy-6-hydroxy-2-(2-methoxy-2-oxoethyl)-1,3-dimethyl-7,9-dioxabicyclo[4.2.1]nonan-3-yl]-5-formyloxy-3-(furan-3-yl)-7a-hydroxy-3a-methyl-1-(2-methylbut-2-enoyloxy)-7-methylidene-1,2,3,4,5,6-hexahydroinden-4-yl] 2-hydroxy-3-methylpentanoate
| Internal ID | f7a21507-eb36-453e-8e82-113920b035fc |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives |
| IUPAC Name | [6-[4-acetyloxy-6-hydroxy-2-(2-methoxy-2-oxoethyl)-1,3-dimethyl-7,9-dioxabicyclo[4.2.1]nonan-3-yl]-5-formyloxy-3-(furan-3-yl)-7a-hydroxy-3a-methyl-1-(2-methylbut-2-enoyloxy)-7-methylidene-1,2,3,4,5,6-hexahydroinden-4-yl] 2-hydroxy-3-methylpentanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C41H56O16/c1-11-21(3)32(45)36(47)56-34-33(52-20-42)31(38(8)27(16-30(44)50-10)37(7)19-53-40(48,57-37)17-29(38)54-24(6)43)23(5)41(49)28(55-35(46)22(4)12-2)15-26(39(34,41)9)25-13-14-51-18-25/h12-14,18,20-21,26-29,31-34,45,48-49H,5,11,15-17,19H2,1-4,6-10H3 |
| InChI Key | ITSDQXUTIHBKJZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C41H56O16 |
| Molecular Weight | 804.90 g/mol |
| Exact Mass | 804.35683569 g/mol |
| Topological Polar Surface Area (TPSA) | 224.00 Ų |
| XlogP | 3.20 |
| There are no found synonyms. |
![2D Structure of [6-[4-Acetyloxy-6-hydroxy-2-(2-methoxy-2-oxoethyl)-1,3-dimethyl-7,9-dioxabicyclo[4.2.1]nonan-3-yl]-5-formyloxy-3-(furan-3-yl)-7a-hydroxy-3a-methyl-1-(2-methylbut-2-enoyloxy)-7-methylidene-1,2,3,4,5,6-hexahydroinden-4-yl] 2-hydroxy-3-methylpentanoate](https://plantaedb.com/storage/docs/compounds/2023/11/0c97e9d0-8626-11ee-936b-5bb0fe533da0.jpg "2D Structure of [6-[4-Acetyloxy-6-hydroxy-2-(2-methoxy-2-oxoethyl)-1,3-dimethyl-7,9-dioxabicyclo[4.2.1]nonan-3-yl]-5-formyloxy-3-(furan-3-yl)-7a-hydroxy-3a-methyl-1-(2-methylbut-2-enoyloxy)-7-methylidene-1,2,3,4,5,6-hexahydroinden-4-yl] 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.39% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.25% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.29% | 94.45% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 93.72% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.14% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.34% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.90% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.19% | 95.56% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 88.37% | 80.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.36% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.10% | 95.89% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 87.94% | 89.62% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.91% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.51% | 98.95% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.96% | 97.14% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.82% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.62% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.44% | 97.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.96% | 95.50% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.03% | 91.24% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.55% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.22% | 100.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.75% | 89.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.46% | 91.19% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.92% | 96.90% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.73% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.93% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.38% | 94.73% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.07% | 91.07% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.73% | 97.28% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.72% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 80.29% | 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.
| Trichilia rubra |
| PubChem | 73816634 |
| LOTUS | LTS0221621 |
| wikiData | Q105120270 |