6,7-dihydroxy-13-methoxy-14-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
| Internal ID | 6aa070a0-443b-4ca6-9f9c-bd7a5f444e99 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | 6,7-dihydroxy-13-methoxy-14-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2=C(C=C3C4=C2OC(=O)C5=CC(=C(C(=C54)OC3=O)O)O)OC)O)O)O |
| SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(C=C3C4=C2OC(=O)C5=CC(=C(C(=C54)OC3=O)O)O)OC)O)O)O |
| InChI | InChI=1S/C21H18O12/c1-5-12(23)14(25)15(26)21(30-5)33-16-9(29-2)4-7-11-10-6(19(27)32-18(11)16)3-8(22)13(24)17(10)31-20(7)28/h3-5,12,14-15,21-26H,1-2H3/t5-,12-,14+,15+,21-/m0/s1 |
| InChI Key | HQXPTMULYOTEAX-UKZWKHHHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H18O12 |
| Molecular Weight | 462.40 g/mol |
| Exact Mass | 462.07982601 g/mol |
| Topological Polar Surface Area (TPSA) | 181.00 Ų |
| XlogP | 0.10 |
| There are no found synonyms. |
![2D Structure of 6,7-dihydroxy-13-methoxy-14-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione](https://plantaedb.com/storage/docs/compounds/2023/11/27ae3a00-85bc-11ee-82eb-f1b6c5165701.jpg "2D Structure of 6,7-dihydroxy-13-methoxy-14-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.65% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 97.81% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.87% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.42% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.55% | 86.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.49% | 92.94% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.10% | 98.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.91% | 85.14% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.07% | 91.49% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 85.89% | 97.31% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.88% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.38% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.20% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.10% | 99.23% |
| CHEMBL3194 | P02766 | Transthyretin | 83.00% | 90.71% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 82.56% | 97.36% |
| CHEMBL290 | Q13370 | Phosphodiesterase 3B | 81.88% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.88% | 94.73% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 81.68% | 83.57% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 81.68% | 94.42% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.84% | 92.62% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.47% | 99.15% |
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.
| Phyllanthus emblica |
| PubChem | 163048522 |
| LOTUS | LTS0194775 |
| wikiData | Q105269865 |