(4,12-Diacetyloxy-5-benzoyloxy-2,3-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl) benzoate
| Internal ID | 54651390-8c01-485e-ae9f-26350f3394ed |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Agarofurans |
| IUPAC Name | (4,12-diacetyloxy-5-benzoyloxy-2,3-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl) benzoate |
| SMILES (Canonical) | CC(=O)OC1C(C(C23C(C(CC(C2(C1OC(=O)C4=CC=CC=C4)C)OC(=O)C5=CC=CC=C5)C(O3)(C)C)OC(=O)C)(C)O)O |
| SMILES (Isomeric) | CC(=O)OC1C(C(C23C(C(CC(C2(C1OC(=O)C4=CC=CC=C4)C)OC(=O)C5=CC=CC=C5)C(O3)(C)C)OC(=O)C)(C)O)O |
| InChI | InChI=1S/C33H38O11/c1-18(34)40-24-25(36)32(6,39)33-26(41-19(2)35)22(30(3,4)44-33)17-23(42-28(37)20-13-9-7-10-14-20)31(33,5)27(24)43-29(38)21-15-11-8-12-16-21/h7-16,22-27,36,39H,17H2,1-6H3 |
| InChI Key | VUXZIMAQBPJZQB-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C33H38O11 |
| Molecular Weight | 610.60 g/mol |
| Exact Mass | 610.24141202 g/mol |
| Topological Polar Surface Area (TPSA) | 155.00 Ų |
| XlogP | 3.30 |
| There are no found synonyms. |
![2D Structure of (4,12-Diacetyloxy-5-benzoyloxy-2,3-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl) benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/9af38e30-85b7-11ee-a8f5-8f9f69a7ee37.jpg "2D Structure of (4,12-Diacetyloxy-5-benzoyloxy-2,3-dihydroxy-2,6,10,10-tetramethyl-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.46% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.47% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.36% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.02% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.25% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.46% | 98.95% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 89.58% | 81.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.23% | 99.23% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.84% | 94.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.75% | 95.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.58% | 97.79% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.65% | 97.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.27% | 91.19% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.03% | 95.50% |
| CHEMBL5028 | O14672 | ADAM10 | 85.37% | 97.50% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 83.09% | 94.08% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.19% | 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.
| Maytenus boaria |
| PubChem | 75183014 |
| LOTUS | LTS0121016 |
| wikiData | Q105297508 |