(6,7-Diacetyloxy-8-benzoyloxy-12-ethenyl-2-hydroxy-5,5,9,13-tetramethyl-15-oxo-14,16-dioxatetracyclo[11.2.1.01,10.04,9]hexadecan-11-yl) benzoate
| Internal ID | 2d4c5617-7146-4781-83c3-5729cb6ba88e |
| 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-15-oxo-14,16-dioxatetracyclo[11.2.1.01,10.04,9]hexadecan-11-yl) benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| 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)34(44)49-37(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 | XMQCLXXXCHXFQN-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-15-oxo-14,16-dioxatetracyclo[11.2.1.01,10.04,9]hexadecan-11-yl) benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/5ff1c800-854c-11ee-b7c2-3176747d611d.jpg "2D Structure of (6,7-Diacetyloxy-8-benzoyloxy-12-ethenyl-2-hydroxy-5,5,9,13-tetramethyl-15-oxo-14,16-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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.81% | 91.49% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.99% | 90.17% |
| CHEMBL240 | Q12809 | HERG | 97.90% | 89.76% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.35% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.08% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.42% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.18% | 91.19% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.01% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.38% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.34% | 89.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.57% | 91.07% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.51% | 95.50% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 86.41% | 83.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.36% | 96.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 85.32% | 94.62% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 83.42% | 92.97% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 82.23% | 94.08% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.65% | 93.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.27% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.14% | 97.14% |
| CHEMBL5028 | O14672 | ADAM10 | 80.77% | 97.50% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.24% | 82.69% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.13% | 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.
| Orthosiphon aristatus var. aristatus |
| PubChem | 85131162 |
| LOTUS | LTS0237383 |
| wikiData | Q105331346 |