[(1S,2R,4S,5R,6S,7S,9R,12R)-4,12-diacetyloxy-6-(acetyloxymethyl)-5-hydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
| Internal ID | 803c75b1-7301-4cd8-b3ad-dd44f8439ddf |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Agarofurans |
| IUPAC Name | [(1S,2R,4S,5R,6S,7S,9R,12R)-4,12-diacetyloxy-6-(acetyloxymethyl)-5-hydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H34O11/c1-14-12-19(36-16(3)30)22(33)27(13-35-15(2)29)24(38-25(34)18-10-8-7-9-11-18)21(32)20-23(37-17(4)31)28(14,27)39-26(20,5)6/h7-11,14,19-20,22-24,33H,12-13H2,1-6H3/t14-,19+,20-,22+,23-,24-,27+,28-/m1/s1 |
| InChI Key | ZIVIDPAKHDFBIX-IRYMIKJRSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C28H34O11 |
| Molecular Weight | 546.60 g/mol |
| Exact Mass | 546.21011190 g/mol |
| Topological Polar Surface Area (TPSA) | 152.00 Ų |
| XlogP | 1.70 |
| CHEMBL2373439 |
| BDBM50169016 |
| Benzoic acid (1S,2R,4S,5R,6S,7S,9R,12R)-4,12-diacetoxy-6-acetoxymethyl-5-hydroxy-2,10,10-trimethyl-8-oxo-11-oxa-tricyclo[7.2.1.0*1,6*]dodec-7-yl ester |
| benzoic acid (1S,2R,4S,5R,6S,7S,9R,12R)-4,12-diacetoxy-6-acetoxymethyl5-hydroxy-2,10,10-trimethyl-8-oxo-11-oxa-tricyclo[7.2.1.0*1,6*]dodec-7-yl ester |
![2D Structure of [(1S,2R,4S,5R,6S,7S,9R,12R)-4,12-diacetyloxy-6-(acetyloxymethyl)-5-hydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/27f397c0-824d-11ee-bb25-fdacba7169cc.jpg "2D Structure of [(1S,2R,4S,5R,6S,7S,9R,12R)-4,12-diacetyloxy-6-(acetyloxymethyl)-5-hydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] 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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.32% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.69% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.93% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.30% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.19% | 91.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.94% | 97.79% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.80% | 99.23% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.40% | 94.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.73% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.09% | 97.09% |
| CHEMBL5028 | O14672 | ADAM10 | 85.32% | 97.50% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 84.63% | 81.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.11% | 99.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.02% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.01% | 89.00% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 82.50% | 83.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.86% | 97.14% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 80.17% | 91.65% |
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.
| Zinowiewia integerrima |
| PubChem | 11318780 |
| LOTUS | LTS0208759 |
| wikiData | Q105377551 |