[(1S)-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,18-pentaen-12-yl] 3-phenylprop-2-enoate
| Internal ID | c92c9599-747b-49e5-adae-b835f3bb3fd8 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | [(1S)-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,18-pentaen-12-yl] 3-phenylprop-2-enoate |
| SMILES (Canonical) | CC1CC2=CC(=C(C(=O)C23COC4=C3C(=CC5=C4OCO5)C(C1C)OC(=O)C=CC6=CC=CC=C6)OC)OC |
| SMILES (Isomeric) | CC1CC2=CC(=C(C(=O)[C@@]23COC4=C3C(=CC5=C4OCO5)C(C1C)OC(=O)C=CC6=CC=CC=C6)OC)OC |
| InChI | InChI=1S/C31H30O8/c1-17-12-20-13-22(34-3)28(35-4)30(33)31(20)15-36-29-25(31)21(14-23-27(29)38-16-37-23)26(18(17)2)39-24(32)11-10-19-8-6-5-7-9-19/h5-11,13-14,17-18,26H,12,15-16H2,1-4H3/t17?,18?,26?,31-/m0/s1 |
| InChI Key | ACFUZZGYRLQTDI-NVCCVVDNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H30O8 |
| Molecular Weight | 530.60 g/mol |
| Exact Mass | 530.19406791 g/mol |
| Topological Polar Surface Area (TPSA) | 89.50 Ų |
| XlogP | 5.00 |
| There are no found synonyms. |
![2D Structure of [(1S)-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,18-pentaen-12-yl] 3-phenylprop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/6f7abd00-85f1-11ee-8173-a12ea72f5258.jpg "2D Structure of [(1S)-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,18-pentaen-12-yl] 3-phenylprop-2-enoate")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.19% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.87% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.05% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.03% | 98.95% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 93.75% | 93.99% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 93.22% | 94.80% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 91.31% | 96.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.26% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.75% | 96.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.47% | 95.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.34% | 92.62% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.02% | 85.14% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.92% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.06% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.23% | 94.45% |
| CHEMBL5028 | O14672 | ADAM10 | 84.30% | 97.50% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 82.80% | 89.44% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.46% | 91.19% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 82.11% | 96.09% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 81.82% | 97.05% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.85% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.75% | 94.73% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 80.59% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.50% | 96.95% |
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.
| Schisandra arisanensis |
| PubChem | 138112474 |
| LOTUS | LTS0221364 |
| wikiData | Q104909065 |