1-hydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]anthracene-9,10-dione
| Internal ID | c99e2729-d463-4d1b-811a-2db2db6a7f4c |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones |
| IUPAC Name | 1-hydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]anthracene-9,10-dione |
| SMILES (Canonical) | C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3)COC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O)O |
| SMILES (Isomeric) | C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O |
| InChI | InChI=1S/C27H30O14/c28-7-14-20(32)22(34)24(36)27(40-14)39-9-15-21(33)23(35)25(37)26(41-15)38-8-10-5-6-13-16(17(10)29)19(31)12-4-2-1-3-11(12)18(13)30/h1-6,14-15,20-29,32-37H,7-9H2/t14-,15-,20-,21-,22+,23+,24-,25-,26-,27-/m1/s1 |
| InChI Key | VFZZCBJZSIHEMU-YOFCNMGYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H30O14 |
| Molecular Weight | 578.50 g/mol |
| Exact Mass | 578.16355563 g/mol |
| Topological Polar Surface Area (TPSA) | 233.00 Ų |
| XlogP | -1.60 |
| There are no found synonyms. |
![2D Structure of 1-hydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]anthracene-9,10-dione](https://plantaedb.com/storage/docs/compounds/2023/11/fa0bec30-8532-11ee-9ac8-5dad5bd83357.jpg "2D Structure of 1-hydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]anthracene-9,10-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 | 99.60% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.45% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.14% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.14% | 95.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.93% | 95.93% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.96% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.68% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.38% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.08% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.33% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.82% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.91% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.71% | 99.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.62% | 99.15% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.05% | 94.00% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 81.55% | 96.67% |
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.
| Rubia schumanniana |
| PubChem | 14890486 |
| LOTUS | LTS0040362 |
| wikiData | Q105285682 |