(3S,4R,5R,6S,7R,16S,17R,18S,19S,20R)-4,5,6,17,18,19-hexahydroxy-13,26-dimethoxy-2,9,15,22,29,32-hexaoxapentacyclo[22.2.2.211,14.13,7.116,20]dotriaconta-1(26),11,13,24,27,30-hexaene-10,23-dione
| Internal ID | 85e14e45-fc3b-4d0f-868c-85590fb73b28 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | (3S,4R,5R,6S,7R,16S,17R,18S,19S,20R)-4,5,6,17,18,19-hexahydroxy-13,26-dimethoxy-2,9,15,22,29,32-hexaoxapentacyclo[22.2.2.211,14.13,7.116,20]dotriaconta-1(26),11,13,24,27,30-hexaene-10,23-dione |
| SMILES (Canonical) | COC1=C2C=CC(=C1)C(=O)OCC3C(C(C(C(O3)OC4=C(C=C(C=C4)C(=O)OCC5C(C(C(C(O5)O2)O)O)O)OC)O)O)O |
| SMILES (Isomeric) | COC1=C2C=CC(=C1)C(=O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC4=C(C=C(C=C4)C(=O)OC[C@@H]5[C@H]([C@H]([C@H]([C@@H](O5)O2)O)O)O)OC)O)O)O |
| InChI | InChI=1S/C28H32O16/c1-37-15-7-11-3-5-13(15)41-27-23(33)21(31)19(29)17(43-27)10-40-26(36)12-4-6-14(16(8-12)38-2)42-28-24(34)22(32)20(30)18(44-28)9-39-25(11)35/h3-8,17-24,27-34H,9-10H2,1-2H3/t17-,18-,19-,20-,21-,22+,23-,24-,27-,28-/m1/s1 |
| InChI Key | CVLKSGMETVVYCI-KEOMQFIYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H32O16 |
| Molecular Weight | 624.50 g/mol |
| Exact Mass | 624.16903493 g/mol |
| Topological Polar Surface Area (TPSA) | 229.00 Ų |
| XlogP | -1.00 |
| There are no found synonyms. |
![2D Structure of (3S,4R,5R,6S,7R,16S,17R,18S,19S,20R)-4,5,6,17,18,19-hexahydroxy-13,26-dimethoxy-2,9,15,22,29,32-hexaoxapentacyclo[22.2.2.211,14.13,7.116,20]dotriaconta-1(26),11,13,24,27,30-hexaene-10,23-dione](https://plantaedb.com/storage/docs/compounds/2023/11/8428a600-824e-11ee-93d2-df46558ca51c.jpg "2D Structure of (3S,4R,5R,6S,7R,16S,17R,18S,19S,20R)-4,5,6,17,18,19-hexahydroxy-13,26-dimethoxy-2,9,15,22,29,32-hexaoxapentacyclo[22.2.2.211,14.13,7.116,20]dotriaconta-1(26),11,13,24,27,30-hexaene-10,23-dione")
| 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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.10% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.52% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.36% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.90% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.30% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.03% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.96% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.73% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.43% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.73% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.20% | 94.73% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.62% | 92.62% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.86% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.63% | 100.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.58% | 94.80% |
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.
| Clematis hexapetala |
| PubChem | 101405091 |
| LOTUS | LTS0079102 |
| wikiData | Q104970852 |