(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-[[(3R,4R,5S)-4-(hydroxymethyl)-5-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]oxolan-3-yl]methyl]-2-methoxyphenoxy]oxane-3,4,5-triol
Internal ID | f3f52abf-e97c-44db-aa91-22b64fc43695 |
Taxonomy | Lignans, neolignans and related compounds > Lignan glycosides |
IUPAC Name | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-[[(3R,4R,5S)-4-(hydroxymethyl)-5-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]oxolan-3-yl]methyl]-2-methoxyphenoxy]oxane-3,4,5-triol |
SMILES (Canonical) | COC1=C(C=CC(=C1)CC2COC(C2CO)C3=CC(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC)OC5C(C(C(C(O5)CO)O)O)O |
SMILES (Isomeric) | COC1=C(C=CC(=C1)C[C@H]2CO[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O |
InChI | InChI=1S/C32H44O16/c1-42-20-8-14(3-5-18(20)45-31-28(40)26(38)24(36)22(11-34)47-31)7-16-13-44-30(17(16)10-33)15-4-6-19(21(9-15)43-2)46-32-29(41)27(39)25(37)23(12-35)48-32/h3-6,8-9,16-17,22-41H,7,10-13H2,1-2H3/t16-,17-,22+,23+,24+,25+,26-,27-,28+,29+,30+,31-,32+/m0/s1 |
InChI Key | PBLWZMSRSJTRHJ-ZSZVPLEXSA-N |
Popularity | 0 references in papers |
Molecular Formula | C32H44O16 |
Molecular Weight | 684.70 g/mol |
Exact Mass | 684.26293531 g/mol |
Topological Polar Surface Area (TPSA) | 247.00 Ų |
XlogP | -1.20 |
There are no found synonyms. |
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 |
---|---|---|---|---|
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.80% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.24% | 91.11% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.78% | 85.14% |
CHEMBL2581 | P07339 | Cathepsin D | 95.02% | 98.95% |
CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 91.86% | 85.49% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.59% | 97.09% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.59% | 99.17% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.90% | 86.33% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.74% | 95.89% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.13% | 92.62% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 87.12% | 86.92% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.13% | 96.00% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.90% | 95.89% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.83% | 94.45% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.11% | 97.14% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.97% | 89.00% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.33% | 95.56% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.02% | 92.94% |
CHEMBL4208 | P20618 | Proteasome component C5 | 82.80% | 90.00% |
CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 81.48% | 89.44% |
CHEMBL3401 | O75469 | Pregnane X receptor | 81.11% | 94.73% |
CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.34% | 97.33% |
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.
Clematis stans |
PubChem | 162941754 |
LOTUS | LTS0006794 |
wikiData | Q105205267 |