[(11R,13R)-3,22-dimethoxy-13-methyl-12-methylidene-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 | 6ed60d45-38c5-415f-8aa3-4e26b3bc44c7 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | [(11R,13R)-3,22-dimethoxy-13-methyl-12-methylidene-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) | CC1CC2=CC3=C(C(=C2C4=C(C5=C(C=C4C(C1=C)OC(=O)C6=CC=CC=C6)OCO5)OC)OC)OCO3 |
| SMILES (Isomeric) | C[C@@H]1CC2=CC3=C(C(=C2C4=C(C5=C(C=C4[C@@H](C1=C)OC(=O)C6=CC=CC=C6)OCO5)OC)OC)OCO3 |
| InChI | InChI=1S/C29H26O8/c1-15-10-18-11-20-25(35-13-33-20)27(31-3)22(18)23-19(12-21-26(28(23)32-4)36-14-34-21)24(16(15)2)37-29(30)17-8-6-5-7-9-17/h5-9,11-12,15,24H,2,10,13-14H2,1,3-4H3/t15-,24-/m1/s1 |
| InChI Key | VBNGAFROWJLPCL-OYLFLEFRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H26O8 |
| Molecular Weight | 502.50 g/mol |
| Exact Mass | 502.16276778 g/mol |
| Topological Polar Surface Area (TPSA) | 81.70 Ų |
| XlogP | 5.60 |
| There are no found synonyms. |
![2D Structure of [(11R,13R)-3,22-dimethoxy-13-methyl-12-methylidene-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/e7894600-8768-11ee-88a3-99a0e19b9b36.jpg "2D Structure of [(11R,13R)-3,22-dimethoxy-13-methyl-12-methylidene-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.42% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.70% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.57% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.93% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.65% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.35% | 98.75% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 90.23% | 93.99% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.87% | 99.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.44% | 92.62% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 85.24% | 96.76% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.36% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.19% | 99.23% |
| CHEMBL5028 | O14672 | ADAM10 | 84.08% | 97.50% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.55% | 91.49% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 83.20% | 91.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.35% | 96.77% |
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 chinensis |
| PubChem | 163022418 |
| LOTUS | LTS0202743 |
| wikiData | Q105283369 |