[(2S,3R,4S,5R,6S)-6-[3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 2-methoxybenzoate
Internal ID | 1baae68f-56d2-408d-87b1-6fd34094ee34 |
Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides |
IUPAC Name | [(2S,3R,4S,5R,6S)-6-[3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 2-methoxybenzoate |
SMILES (Canonical) | CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)OC5C(C(C(C(O5)C)OC(=O)C6=CC=CC=C6OC)O)O)C7=CC=C(C=C7)O)OC8C(C(C(C(O8)C)O)O)O)O)O)O)O)O |
SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)OC(=O)C6=CC=CC=C6OC)O)O)C7=CC=C(C=C7)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O)O)O)O |
InChI | InChI=1S/C47H56O25/c1-16-28(50)32(54)36(58)44(64-16)63-15-26-30(52)34(56)42(72-46-37(59)33(55)29(51)17(2)65-46)47(69-26)71-41-31(53)27-23(49)13-21(14-25(27)68-40(41)19-9-11-20(48)12-10-19)67-45-38(60)35(57)39(18(3)66-45)70-43(61)22-7-5-6-8-24(22)62-4/h5-14,16-18,26,28-30,32-39,42,44-52,54-60H,15H2,1-4H3/t16-,17-,18-,26+,28-,29-,30-,32+,33+,34-,35-,36+,37+,38+,39-,42+,44+,45-,46-,47-/m0/s1 |
InChI Key | NSMFKKWRTGCCJP-ZOLUWKLHSA-N |
Popularity | 0 references in papers |
Molecular Formula | C47H56O25 |
Molecular Weight | 1020.90 g/mol |
Exact Mass | 1020.31106727 g/mol |
Topological Polar Surface Area (TPSA) | 378.00 Ų |
XlogP | -1.10 |
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 |
---|---|---|---|---|
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.54% | 91.11% |
CHEMBL2581 | P07339 | Cathepsin D | 98.36% | 98.95% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.21% | 85.14% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 97.64% | 94.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.51% | 86.33% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 95.98% | 97.36% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.78% | 89.00% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.57% | 96.09% |
CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 94.48% | 95.64% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 91.96% | 95.50% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 91.55% | 91.49% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.17% | 99.17% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.67% | 95.56% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.96% | 99.23% |
CHEMBL3401 | O75469 | Pregnane X receptor | 87.74% | 94.73% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.43% | 95.89% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.98% | 99.15% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.89% | 97.14% |
CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 82.51% | 95.78% |
CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 82.48% | 81.11% |
CHEMBL4530 | P00488 | Coagulation factor XIII | 82.00% | 96.00% |
CHEMBL2535 | P11166 | Glucose transporter | 81.81% | 98.75% |
CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 80.66% | 94.03% |
CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 80.53% | 83.00% |
CHEMBL4208 | P20618 | Proteasome component C5 | 80.44% | 90.00% |
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.
Canavalia gladiata |
PubChem | 11804136 |
LOTUS | LTS0168205 |
wikiData | Q105185118 |