[(1S,2S,4S,5R,6R,7S,9R,12R)-4,5-diacetyloxy-7,12-dibenzoyloxy-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-2-yl]methyl benzoate
| Internal ID | f1685538-d70a-424e-bc0d-9efc061fe62a |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives |
| IUPAC Name | [(1S,2S,4S,5R,6R,7S,9R,12R)-4,5-diacetyloxy-7,12-dibenzoyloxy-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-2-yl]methyl benzoate |
| SMILES (Canonical) | CC(=O)OC1CC(C23C(C(CC(C2(C1OC(=O)C)C)OC(=O)C4=CC=CC=C4)C(O3)(C)C)OC(=O)C5=CC=CC=C5)COC(=O)C6=CC=CC=C6 |
| SMILES (Isomeric) | CC(=O)O[C@H]1C[C@H]([C@@]23[C@@H]([C@@H](C[C@@H]([C@@]2([C@H]1OC(=O)C)C)OC(=O)C4=CC=CC=C4)C(O3)(C)C)OC(=O)C5=CC=CC=C5)COC(=O)C6=CC=CC=C6 |
| InChI | InChI=1S/C40H42O11/c1-24(41)47-31-21-29(23-46-35(43)26-15-9-6-10-16-26)40-33(50-37(45)28-19-13-8-14-20-28)30(38(3,4)51-40)22-32(39(40,5)34(31)48-25(2)42)49-36(44)27-17-11-7-12-18-27/h6-20,29-34H,21-23H2,1-5H3/t29-,30+,31-,32-,33+,34-,39+,40+/m0/s1 |
| InChI Key | JNPRYLRSUGGPNQ-BOFUGFRFSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C40H42O11 |
| Molecular Weight | 698.80 g/mol |
| Exact Mass | 698.27271215 g/mol |
| Topological Polar Surface Area (TPSA) | 141.00 Ų |
| XlogP | 6.50 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,4S,5R,6R,7S,9R,12R)-4,5-diacetyloxy-7,12-dibenzoyloxy-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-2-yl]methyl benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/9bd63170-8627-11ee-9ccb-75b928a76185.jpg "2D Structure of [(1S,2S,4S,5R,6R,7S,9R,12R)-4,5-diacetyloxy-7,12-dibenzoyloxy-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-2-yl]methyl benzoate")
| 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 | 96.96% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.82% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.82% | 86.33% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 92.63% | 94.62% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 92.48% | 97.79% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.22% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.48% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.73% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.42% | 99.23% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 87.30% | 94.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.08% | 97.09% |
| CHEMBL5028 | O14672 | ADAM10 | 86.74% | 97.50% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 85.76% | 83.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.39% | 91.19% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.38% | 95.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.79% | 97.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.66% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.11% | 99.17% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.74% | 95.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.26% | 90.00% |
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.
| Microtropis japonica |
| PubChem | 44585542 |
| LOTUS | LTS0023134 |
| wikiData | Q105132057 |