[(1S,4S,6R,7S,8S,10R,11S)-11-acetyloxy-14-[(1S,2R)-1,2-diacetyloxy-4-methylpent-3-enyl]-8-hydroxy-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradec-13-en-7-yl] benzoate
| Internal ID | 38846478-3b5b-40df-bd2a-301789bdb128 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives |
| IUPAC Name | [(1S,4S,6R,7S,8S,10R,11S)-11-acetyloxy-14-[(1S,2R)-1,2-diacetyloxy-4-methylpent-3-enyl]-8-hydroxy-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradec-13-en-7-yl] benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H40O11/c1-17(2)15-25(40-19(4)34)28(41-20(5)35)24-16-39-32(42-21(6)36)26-18(3)27(37)29(30-33(7,44-30)14-13-23(24)26)43-31(38)22-11-9-8-10-12-22/h8-12,15-16,23,25-30,32,37H,3,13-14H2,1-2,4-7H3/t23-,25-,26+,27+,28+,29+,30-,32+,33+/m1/s1 |
| InChI Key | WHFYKRNZGHQAED-QVRYFSDSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H40O11 |
| Molecular Weight | 612.70 g/mol |
| Exact Mass | 612.25706209 g/mol |
| Topological Polar Surface Area (TPSA) | 147.00 Ų |
| XlogP | 3.10 |
| There are no found synonyms. |
![2D Structure of [(1S,4S,6R,7S,8S,10R,11S)-11-acetyloxy-14-[(1S,2R)-1,2-diacetyloxy-4-methylpent-3-enyl]-8-hydroxy-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradec-13-en-7-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/942bebd0-82a6-11ee-aae1-611820853d59.jpg "2D Structure of [(1S,4S,6R,7S,8S,10R,11S)-11-acetyloxy-14-[(1S,2R)-1,2-diacetyloxy-4-methylpent-3-enyl]-8-hydroxy-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradec-13-en-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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 98.64% | 89.76% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.62% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.34% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.28% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.07% | 90.17% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 92.03% | 94.08% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.50% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.36% | 97.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 90.95% | 94.62% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.12% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.07% | 95.56% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 88.12% | 83.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.87% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.95% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.10% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.81% | 99.23% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 85.79% | 94.97% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.52% | 93.56% |
| CHEMBL5028 | O14672 | ADAM10 | 84.11% | 97.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.59% | 99.17% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 81.85% | 94.23% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.39% | 100.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.98% | 95.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.24% | 95.89% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 80.12% | 97.53% |
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.
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| There are no matching plants. |
| PubChem | 21778569 |
| LOTUS | LTS0107381 |
| wikiData | Q105305288 |