[(1R,2S,3S,4S,5R,9R,10S,12S)-2-acetyloxy-5,9-diformyl-5-methyl-13-methylidene-3-tetracyclo[10.2.2.01,10.04,9]hexadecanyl] acetate
| Internal ID | 1935ef48-f4f5-4dc8-84af-07273cbd0ff0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Villanovane, atisane, trachylobane or helvifulvane diterpenoids > Atisane diterpenoids |
| IUPAC Name | [(1R,2S,3S,4S,5R,9R,10S,12S)-2-acetyloxy-5,9-diformyl-5-methyl-13-methylidene-3-tetracyclo[10.2.2.01,10.04,9]hexadecanyl] acetate |
| SMILES (Canonical) | CC(=O)OC1C2C(CCCC2(C3CC4CCC3(C1OC(=O)C)CC4=C)C=O)(C)C=O |
| SMILES (Isomeric) | CC(=O)O[C@H]1[C@H]2[C@](CCC[C@]2([C@H]3C[C@@H]4CC[C@@]3([C@@H]1OC(=O)C)CC4=C)C=O)(C)C=O |
| InChI | InChI=1S/C24H32O6/c1-14-11-23-9-6-17(14)10-18(23)24(13-26)8-5-7-22(4,12-25)20(24)19(29-15(2)27)21(23)30-16(3)28/h12-13,17-21H,1,5-11H2,2-4H3/t17-,18-,19-,20-,21+,22-,23+,24+/m0/s1 |
| InChI Key | CFEHSRPMKSOGBC-OWMYXRNMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H32O6 |
| Molecular Weight | 416.50 g/mol |
| Exact Mass | 416.21988874 g/mol |
| Topological Polar Surface Area (TPSA) | 86.70 Ų |
| XlogP | 2.50 |
| There are no found synonyms. |
![2D Structure of [(1R,2S,3S,4S,5R,9R,10S,12S)-2-acetyloxy-5,9-diformyl-5-methyl-13-methylidene-3-tetracyclo[10.2.2.01,10.04,9]hexadecanyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/7a1d2c00-84d9-11ee-9791-8116e75ea2c3.jpg "2D Structure of [(1R,2S,3S,4S,5R,9R,10S,12S)-2-acetyloxy-5,9-diformyl-5-methyl-13-methylidene-3-tetracyclo[10.2.2.01,10.04,9]hexadecanyl] 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.63% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.87% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.36% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 93.26% | 91.19% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.33% | 82.69% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.45% | 96.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.31% | 93.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.61% | 95.50% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 87.41% | 95.58% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.83% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.78% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.62% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.32% | 97.14% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.19% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.48% | 95.89% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.13% | 96.38% |
| CHEMBL5028 | O14672 | ADAM10 | 81.56% | 97.50% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.17% | 89.50% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.80% | 93.03% |
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.
| Spiraea japonica |
| PubChem | 102317157 |
| LOTUS | LTS0129078 |
| wikiData | Q104956425 |