2-hydroxy-1,5,6-trimethoxy-8-[(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 | 6f3a478a-b586-4372-bd07-bb891e375115 |
Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones |
IUPAC Name | 2-hydroxy-1,5,6-trimethoxy-8-[(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=C(C2=C(C(=C1)OC3C(C(C(C(O3)COC4C(C(C(CO4)O)O)O)O)O)O)C(=O)C5=C(O2)C=CC(=C5OC)O)OC |
SMILES (Isomeric) | COC1=C(C2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O)O)O)O)C(=O)C5=C(O2)C=CC(=C5OC)O)OC |
InChI | InChI=1S/C27H32O16/c1-36-13-6-12(16-19(32)15-11(41-25(16)24(13)38-3)5-4-9(28)23(15)37-2)42-27-22(35)20(33)18(31)14(43-27)8-40-26-21(34)17(30)10(29)7-39-26/h4-6,10,14,17-18,20-22,26-31,33-35H,7-8H2,1-3H3/t10-,14-,17+,18-,20+,21-,22-,26+,27-/m1/s1 |
InChI Key | NCWXFEPNWDKNAA-OFRYIYKOSA-N |
Popularity | 1 reference in papers |
Molecular Formula | C27H32O16 |
Molecular Weight | 612.50 g/mol |
Exact Mass | 612.16903493 g/mol |
Topological Polar Surface Area (TPSA) | 233.00 Ų |
XlogP | -1.70 |
There are no found synonyms. |
![2D Structure of 2-hydroxy-1,5,6-trimethoxy-8-[(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 2D Structure of 2-hydroxy-1,5,6-trimethoxy-8-[(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/fd24c080-8765-11ee-938f-611ce8331edb.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 |
---|---|---|---|---|
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.73% | 91.11% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.26% | 94.00% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.98% | 89.00% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.33% | 95.56% |
CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 93.06% | 89.62% |
CHEMBL2581 | P07339 | Cathepsin D | 92.64% | 98.95% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.44% | 96.09% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.91% | 94.45% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.58% | 86.33% |
CHEMBL2535 | P11166 | Glucose transporter | 86.80% | 98.75% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.81% | 99.17% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.44% | 97.09% |
CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 85.21% | 80.78% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.93% | 99.23% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 84.53% | 95.83% |
CHEMBL4208 | P20618 | Proteasome component C5 | 83.60% | 90.00% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.29% | 99.15% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.28% | 95.89% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.26% | 92.62% |
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.
Swertia kouitchensis |
PubChem | 71747857 |
LOTUS | LTS0099117 |
wikiData | Q105177428 |