7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-10H-anthracen-9-one
Internal ID | 4a187e3c-5b2d-45da-a06d-8f7607baea03 |
Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
IUPAC Name | 7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-10H-anthracen-9-one |
SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC4=C(CC5=C(C4=O)C(=CC=C5)O)C=C3)CO)O)O)O)O)O |
SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC4=C(CC5=C(C4=O)C(=CC=C5)O)C=C3)CO)O)O)O)O)O |
InChI | InChI=1S/C26H30O12/c1-10-18(29)21(32)23(34)25(35-10)38-24-22(33)20(31)16(9-27)37-26(24)36-13-6-5-11-7-12-3-2-4-15(28)17(12)19(30)14(11)8-13/h2-6,8,10,16,18,20-29,31-34H,7,9H2,1H3/t10-,16+,18-,20+,21+,22-,23+,24+,25-,26+/m0/s1 |
InChI Key | RUFICYAVBRVLLP-DLTRXZGMSA-N |
Popularity | 0 references in papers |
Molecular Formula | C26H30O12 |
Molecular Weight | 534.50 g/mol |
Exact Mass | 534.17372639 g/mol |
Topological Polar Surface Area (TPSA) | 196.00 Ų |
XlogP | 0.30 |
There are no found synonyms. |
![2D Structure of 7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-10H-anthracen-9-one 2D Structure of 7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-10H-anthracen-9-one](https://plantaedb.com/storage/docs/compounds/2023/11/863424a0-8603-11ee-bc88-2de8f27ccf9a.jpg)
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 |
---|---|---|---|---|
CHEMBL1951 | P21397 | Monoamine oxidase A | 99.86% | 91.49% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.51% | 91.11% |
CHEMBL2581 | P07339 | Cathepsin D | 98.03% | 98.95% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.04% | 95.56% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.50% | 96.09% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.15% | 86.33% |
CHEMBL3401 | O75469 | Pregnane X receptor | 93.96% | 94.73% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.46% | 89.00% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 93.25% | 96.21% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 93.05% | 95.93% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.04% | 97.09% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.39% | 94.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.23% | 95.89% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.14% | 99.17% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 87.35% | 97.36% |
CHEMBL4208 | P20618 | Proteasome component C5 | 86.05% | 90.00% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.71% | 99.23% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.65% | 99.15% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 83.20% | 95.83% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.92% | 95.89% |
CHEMBL1907 | P15144 | Aminopeptidase N | 81.61% | 93.31% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.32% | 100.00% |
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.
Polygala caudata |
PubChem | 100938152 |
LOTUS | LTS0163206 |
wikiData | Q105245585 |