Gladiatoside B2
| Internal ID | f5cb6cea-d80a-4860-8559-5823f84cdfda |
| 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-3,5-dihydroxy-6-methyloxan-4-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)OC(=O)C6=CC=CC=C6OC)O)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)OC(=O)C6=CC=CC=C6OC)O)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)36(58)44(64-16)63-15-26-31(53)35(57)42(72-45-37(59)34(56)29(51)17(2)65-45)47(69-26)71-41-32(54)27-23(49)13-21(14-25(27)68-39(41)19-9-11-20(48)12-10-19)67-46-38(60)40(30(52)18(3)66-46)70-43(61)22-7-5-6-8-24(22)62-4/h5-14,16-18,26,28-31,33-38,40,42,44-53,55-60H,15H2,1-4H3 |
| InChI Key | VUBCUXVHRXVASQ-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 B2 |
| 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 | 99.65% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.36% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.06% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 97.67% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.49% | 86.33% |
| 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 | 95.78% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.51% | 91.49% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 91.88% | 95.64% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.36% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.24% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.35% | 94.73% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.03% | 95.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.67% | 99.23% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.43% | 95.89% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.05% | 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 | 82.30% | 81.11% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.81% | 98.75% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 80.81% | 83.00% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 80.31% | 94.03% |
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 | 85263314 |
| LOTUS | LTS0208350 |
| wikiData | Q105293160 |