(6,7-Diacetyloxy-8-benzoyloxy-12-ethenyl-2-hydroxy-5,5,9,13-tetramethyl-14-oxo-15,16-dioxatetracyclo[11.2.1.01,10.04,9]hexadecan-11-yl) benzoate
| Internal ID | c1ba1acb-1af7-4d8d-8ecc-5b4b0c7209df |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives |
| IUPAC Name | (6,7-diacetyloxy-8-benzoyloxy-12-ethenyl-2-hydroxy-5,5,9,13-tetramethyl-14-oxo-15,16-dioxatetracyclo[11.2.1.01,10.04,9]hexadecan-11-yl) benzoate |
| SMILES (Canonical) | CC(=O)OC1C(C(C2CC(C34C(C2(C1OC(=O)C5=CC=CC=C5)C)C(C(C(O3)(C(=O)O4)C)C=C)OC(=O)C6=CC=CC=C6)O)(C)C)OC(=O)C |
| SMILES (Isomeric) | CC(=O)OC1C(C(C2CC(C34C(C2(C1OC(=O)C5=CC=CC=C5)C)C(C(C(O3)(C(=O)O4)C)C=C)OC(=O)C6=CC=CC=C6)O)(C)C)OC(=O)C |
| InChI | InChI=1S/C38H42O12/c1-8-24-27(47-32(42)22-15-11-9-12-16-22)29-36(6)25(19-26(41)38(29)49-34(44)37(24,7)50-38)35(4,5)30(46-21(3)40)28(45-20(2)39)31(36)48-33(43)23-17-13-10-14-18-23/h8-18,24-31,41H,1,19H2,2-7H3 |
| InChI Key | RNTVZXREBCHYPP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H42O12 |
| Molecular Weight | 690.70 g/mol |
| Exact Mass | 690.26762677 g/mol |
| Topological Polar Surface Area (TPSA) | 161.00 Ų |
| XlogP | 5.40 |
| There are no found synonyms. |
![2D Structure of (6,7-Diacetyloxy-8-benzoyloxy-12-ethenyl-2-hydroxy-5,5,9,13-tetramethyl-14-oxo-15,16-dioxatetracyclo[11.2.1.01,10.04,9]hexadecan-11-yl) benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/92f4e520-8531-11ee-ac74-9bd0e75592fa.jpg "2D Structure of (6,7-Diacetyloxy-8-benzoyloxy-12-ethenyl-2-hydroxy-5,5,9,13-tetramethyl-14-oxo-15,16-dioxatetracyclo[11.2.1.01,10.04,9]hexadecan-11-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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 99.90% | 89.76% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.73% | 91.49% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.52% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.83% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.95% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.26% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.49% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.06% | 91.07% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.83% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.52% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.51% | 99.23% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 88.46% | 83.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.39% | 96.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.11% | 95.50% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 81.61% | 94.08% |
| CHEMBL5028 | O14672 | ADAM10 | 80.74% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.50% | 95.89% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.47% | 94.62% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.33% | 97.14% |
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.
| Orthosiphon aristatus var. aristatus |
| PubChem | 85084111 |
| LOTUS | LTS0122488 |
| wikiData | Q105241837 |