Anti-inflammatory agent 44
Internal ID | 8fe24894-9c4a-4af7-bae4-54afdc199b0e |
Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides |
IUPAC Name | [(2R,3S,4S,5R,6S)-6-[3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
SMILES (Canonical) | COC1=C(C=C2C(=C1O)C(=O)C(=C(O2)C3=CC=C(C=C3)O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)OC6C(C(C(C(O6)COC(=O)C=CC7=CC(=C(C=C7)O)O)O)O)O |
SMILES (Isomeric) | COC1=C(C=C2C(=C1O)C(=O)C(=C(O2)C3=CC=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)/C=C/C7=CC(=C(C=C7)O)O)O)O)O |
InChI | InChI=1S/C43H48O25/c1-60-38-21(63-41-35(58)33(56)29(52)24(66-41)14-61-25(49)9-3-15-2-8-18(47)19(48)10-15)11-20-26(30(38)53)31(54)39(37(62-20)16-4-6-17(46)7-5-16)67-43-40(34(57)28(51)23(13-45)65-43)68-42-36(59)32(55)27(50)22(12-44)64-42/h2-11,22-24,27-29,32-36,40-48,50-53,55-59H,12-14H2,1H3/b9-3+/t22-,23-,24-,27-,28-,29-,32+,33+,34+,35-,36-,40-,41-,42+,43+/m1/s1 |
InChI Key | FIYDHKILJOOOJT-OFGOMLKVSA-N |
Popularity | 0 references in papers |
Molecular Formula | C43H48O25 |
Molecular Weight | 964.80 g/mol |
Exact Mass | 964.24846701 g/mol |
Topological Polar Surface Area (TPSA) | 400.00 Ų |
XlogP | -1.30 |
HY-N11796 |
CS-0851610 |
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 | 99.85% | 91.11% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 98.63% | 91.49% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 98.58% | 89.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.87% | 86.33% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.44% | 85.14% |
CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 96.04% | 95.64% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.72% | 99.17% |
CHEMBL3194 | P02766 | Transthyretin | 94.30% | 90.71% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 93.84% | 96.00% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.61% | 96.09% |
CHEMBL2581 | P07339 | Cathepsin D | 91.68% | 98.95% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.00% | 94.45% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.67% | 95.56% |
CHEMBL3401 | O75469 | Pregnane X receptor | 87.36% | 94.73% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.68% | 99.15% |
CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 85.14% | 80.78% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.01% | 94.00% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.78% | 94.33% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.55% | 95.50% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.28% | 86.92% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.59% | 95.83% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.38% | 97.09% |
CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 81.99% | 95.78% |
CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 80.86% | 93.10% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.67% | 92.50% |
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.
Tetragonia tetragonoides |
PubChem | 101460351 |
LOTUS | LTS0240966 |
wikiData | Q104995928 |