2,3,7-trimethoxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyxanthen-9-one
| Internal ID | bd85e6d1-d27a-4b74-9874-9e7fdc4112f8 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones |
| IUPAC Name | 2,3,7-trimethoxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyxanthen-9-one |
| SMILES (Canonical) | COC1=CC2=C(C=C1)OC3=CC(=C(C(=C3C2=O)OC4C(C(C(C(O4)COC5C(C(C(CO5)O)O)O)O)O)O)OC)OC |
| SMILES (Isomeric) | COC1=CC2=C(C=C1)OC3=CC(=C(C(=C3C2=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O)O)O)OC)OC |
| InChI | InChI=1S/C27H32O15/c1-35-10-4-5-13-11(6-10)18(29)17-14(40-13)7-15(36-2)24(37-3)25(17)42-27-23(34)21(32)20(31)16(41-27)9-39-26-22(33)19(30)12(28)8-38-26/h4-7,12,16,19-23,26-28,30-34H,8-9H2,1-3H3/t12-,16-,19+,20-,21+,22-,23-,26+,27+/m1/s1 |
| InChI Key | SYIUZAGZWPKRQJ-GRENNAMOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H32O15 |
| Molecular Weight | 596.50 g/mol |
| Exact Mass | 596.17412031 g/mol |
| Topological Polar Surface Area (TPSA) | 212.00 Ų |
| XlogP | -1.40 |
| There are no found synonyms. |
![2D Structure of 2,3,7-trimethoxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyxanthen-9-one](https://plantaedb.com/storage/docs/compounds/2023/11/ba5e5060-8655-11ee-b562-7175b9682076.jpg "2D Structure of 2,3,7-trimethoxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyxanthen-9-one")
| 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 | 99.26% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.75% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.31% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.77% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.33% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.16% | 89.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 91.90% | 89.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.86% | 97.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.20% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.69% | 99.17% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.11% | 96.77% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.90% | 96.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.86% | 85.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.76% | 90.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.59% | 92.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.42% | 94.45% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 84.81% | 95.83% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 84.52% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.52% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.33% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.03% | 86.33% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.38% | 96.43% |
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.
| Halenia corniculata |
| Halenia elliptica |
| PubChem | 102145640 |
| LOTUS | LTS0202812 |
| wikiData | Q105263592 |