[(11R,12S,13R,14R)-14-hydroxy-3,22-dimethoxy-12,13-dimethyl-5,7,18,20-tetraoxapentacyclo[13.7.0.02,10.04,8.017,21]docosa-1(22),2,4(8),9,15,17(21)-hexaen-11-yl] benzoate
| Internal ID | d2e5a31a-0be6-41fe-8ceb-554a01bd0dda |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | [(11R,12S,13R,14R)-14-hydroxy-3,22-dimethoxy-12,13-dimethyl-5,7,18,20-tetraoxapentacyclo[13.7.0.02,10.04,8.017,21]docosa-1(22),2,4(8),9,15,17(21)-hexaen-11-yl] benzoate |
| SMILES (Canonical) | CC1C(C(C2=CC3=C(C(=C2C4=C(C5=C(C=C4C1O)OCO5)OC)OC)OCO3)OC(=O)C6=CC=CC=C6)C |
| SMILES (Isomeric) | C[C@@H]1[C@@H]([C@H](C2=CC3=C(C(=C2C4=C(C5=C(C=C4[C@@H]1O)OCO5)OC)OC)OCO3)OC(=O)C6=CC=CC=C6)C |
| InChI | InChI=1S/C29H28O9/c1-14-15(2)24(38-29(31)16-8-6-5-7-9-16)18-11-20-26(37-13-35-20)28(33-4)22(18)21-17(23(14)30)10-19-25(27(21)32-3)36-12-34-19/h5-11,14-15,23-24,30H,12-13H2,1-4H3/t14-,15+,23-,24-/m1/s1 |
| InChI Key | ZZUXCDZKNBWESL-QIUMVMEPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H28O9 |
| Molecular Weight | 520.50 g/mol |
| Exact Mass | 520.17333247 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 5.00 |
| There are no found synonyms. |
![2D Structure of [(11R,12S,13R,14R)-14-hydroxy-3,22-dimethoxy-12,13-dimethyl-5,7,18,20-tetraoxapentacyclo[13.7.0.02,10.04,8.017,21]docosa-1(22),2,4(8),9,15,17(21)-hexaen-11-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/e9ecd300-864b-11ee-8e4d-41c20f2b9c1c.jpg "2D Structure of [(11R,12S,13R,14R)-14-hydroxy-3,22-dimethoxy-12,13-dimethyl-5,7,18,20-tetraoxapentacyclo[13.7.0.02,10.04,8.017,21]docosa-1(22),2,4(8),9,15,17(21)-hexaen-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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.75% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.73% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.73% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.08% | 95.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.76% | 96.77% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.38% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.51% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.40% | 98.75% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.95% | 92.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.04% | 89.00% |
| CHEMBL5028 | O14672 | ADAM10 | 83.31% | 97.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.28% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.23% | 91.19% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 82.13% | 83.00% |
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.
| Kadsura coccinea |
| PubChem | 162868364 |
| LOTUS | LTS0252562 |
| wikiData | Q105387101 |