[(1S,2S,5S,6S,7S,8S,9R,12R)-7,8,12-triacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate
| Internal ID | 36cf4bbe-cd07-4784-9fc5-74d85de30b95 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives |
| IUPAC Name | [(1S,2S,5S,6S,7S,8S,9R,12R)-7,8,12-triacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate |
| SMILES (Canonical) | CC(=O)OCC12C(CCC(C13C(C(C(C2OC(=O)C)OC(=O)C)C(O3)(C)C)OC(=O)C)(C)O)OC(=O)C4=CC=CC=C4 |
| SMILES (Isomeric) | CC(=O)OC[C@@]12[C@H](CC[C@]([C@@]13[C@@H]([C@@H]([C@@H]([C@H]2OC(=O)C)OC(=O)C)C(O3)(C)C)OC(=O)C)(C)O)OC(=O)C4=CC=CC=C4 |
| InChI | InChI=1S/C30H38O12/c1-16(31)37-15-29-21(41-26(35)20-11-9-8-10-12-20)13-14-28(7,36)30(29)24(39-18(3)33)22(27(5,6)42-30)23(38-17(2)32)25(29)40-19(4)34/h8-12,21-25,36H,13-15H2,1-7H3/t21-,22+,23-,24+,25+,28-,29-,30-/m0/s1 |
| InChI Key | VBNWJBUXLPNBCD-HAQGUJJZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H38O12 |
| Molecular Weight | 590.60 g/mol |
| Exact Mass | 590.23632664 g/mol |
| Topological Polar Surface Area (TPSA) | 161.00 Ų |
| XlogP | 1.90 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,5S,6S,7S,8S,9R,12R)-7,8,12-triacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/40076cf0-85bf-11ee-96b0-73c804c977a8.jpg "2D Structure of [(1S,2S,5S,6S,7S,8S,9R,12R)-7,8,12-triacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-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 | 97.89% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.08% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.38% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.03% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.66% | 91.11% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 92.51% | 91.65% |
| CHEMBL5028 | O14672 | ADAM10 | 88.30% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.56% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.60% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.91% | 85.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.40% | 91.19% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 83.23% | 94.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.75% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.58% | 82.69% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.43% | 97.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.75% | 92.62% |
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.
| Rzedowskia tolantonguensis |
| PubChem | 162931397 |
| LOTUS | LTS0214982 |
| wikiData | Q105283374 |