Gladiatoside B3
Internal ID | 92c80691-25e8-45ba-96b8-64a9259da840 |
Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides |
IUPAC Name | [2-[3-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-6-[(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-6-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)O)O)OC(=O)C6=CC=CC=C6OC)C7=CC=C(C=C7)O)OC8C(C(C(C(O8)C)O)O)O)O)O)O)O)O |
SMILES (Isomeric) | CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)OC5C(C(C(C(O5)C)O)O)OC(=O)C6=CC=CC=C6OC)C7=CC=C(C=C7)O)OC8C(C(C(C(O8)C)O)O)O)O)O)O)O)O |
InChI | InChI=1S/C47H56O25/c1-16-28(50)33(55)37(59)44(64-16)63-15-26-31(53)36(58)42(72-45-38(60)34(56)29(51)17(2)65-45)47(69-26)71-40-32(54)27-23(49)13-21(14-25(27)68-39(40)19-9-11-20(48)12-10-19)67-46-41(35(57)30(52)18(3)66-46)70-43(61)22-7-5-6-8-24(22)62-4/h5-14,16-18,26,28-31,33-38,41-42,44-53,55-60H,15H2,1-4H3 |
InChI Key | CJBYOKRHBBYDIV-UHFFFAOYSA-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 |
(-)-Gladiatoside B3 |
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 | 99.59% | 91.11% |
CHEMBL2581 | P07339 | Cathepsin D | 98.04% | 98.95% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 97.64% | 94.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.40% | 86.33% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.46% | 85.14% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 95.98% | 97.36% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.92% | 89.00% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.67% | 96.09% |
CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 94.54% | 95.64% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 93.89% | 91.49% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 91.92% | 95.50% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.14% | 99.17% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.67% | 95.56% |
CHEMBL3401 | O75469 | Pregnane X receptor | 88.97% | 94.73% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.73% | 99.23% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.43% | 95.89% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.61% | 99.15% |
CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 82.51% | 95.78% |
CHEMBL4208 | P20618 | Proteasome component C5 | 81.62% | 90.00% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.53% | 97.14% |
CHEMBL2535 | P11166 | Glucose transporter | 80.81% | 98.75% |
CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 80.53% | 83.00% |
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 | 85221256 |
LOTUS | LTS0263047 |
wikiData | Q104960837 |