(12-Acetyloxy-14-hydroxy-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-15-yl) 2-methylbut-2-enoate
| Internal ID | b9376fcf-af9d-4bd2-8eea-e0d889b21414 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | (12-acetyloxy-14-hydroxy-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-15-yl) 2-methylbut-2-enoate |
| SMILES (Canonical) | CC=C(C)C(=O)OC1C2=CC(=C(C(=O)C23COC4=C3C(=CC5=C4OCO5)C(C(C1(C)O)C)OC(=O)C)OC)OC |
| SMILES (Isomeric) | CC=C(C)C(=O)OC1C2=CC(=C(C(=O)C23COC4=C3C(=CC5=C4OCO5)C(C(C1(C)O)C)OC(=O)C)OC)OC |
| InChI | InChI=1S/C29H32O11/c1-8-13(2)27(32)40-26-17-10-18(34-6)23(35-7)25(31)29(17)11-36-24-20(29)16(9-19-22(24)38-12-37-19)21(39-15(4)30)14(3)28(26,5)33/h8-10,14,21,26,33H,11-12H2,1-7H3 |
| InChI Key | QNFYCWCWXXQCGR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H32O11 |
| Molecular Weight | 556.60 g/mol |
| Exact Mass | 556.19446183 g/mol |
| Topological Polar Surface Area (TPSA) | 136.00 Ų |
| XlogP | 2.30 |
| There are no found synonyms. |
![2D Structure of (12-Acetyloxy-14-hydroxy-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-15-yl) 2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/7f5d3090-830c-11ee-849c-ff157275adae.jpg "2D Structure of (12-Acetyloxy-14-hydroxy-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-15-yl) 2-methylbut-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 | 99.48% | 91.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 98.33% | 96.77% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.75% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.41% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.10% | 96.09% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 94.59% | 94.80% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.02% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.81% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 91.29% | 92.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.24% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.59% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.97% | 97.09% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 87.85% | 98.75% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.18% | 82.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.83% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.44% | 91.19% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.64% | 91.07% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.52% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.48% | 97.14% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.58% | 95.50% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.94% | 92.94% |
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.
| Kadsura philippinensis |
| PubChem | 74412910 |
| LOTUS | LTS0089588 |
| wikiData | Q105224411 |