Safflor Yellow B
| Internal ID | 16366875-11aa-4f71-bd3d-d5122b81d277 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
| IUPAC Name | (6Z)-4-[1-[(3Z)-2,5-dihydroxy-3-[(E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-4,6-dioxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexen-1-yl]-2,3,4,5,6-pentahydroxyhexyl]-2,5-dihydroxy-6-[(Z)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohex-4-ene-1,3-dione |
| SMILES (Canonical) | C1=CC(=CC=C1C=CC(=C2C(=C(C(=O)C(C2=O)(C3C(C(C(C(O3)CO)O)O)O)O)C(C4=C(C(=C(C=CC5=CC=C(C=C5)O)O)C(=O)C(C4=O)(C6C(C(C(C(O6)CO)O)O)O)O)O)C(C(C(C(CO)O)O)O)O)O)O)O |
| SMILES (Isomeric) | C1=CC(=CC=C1/C=C/C(=C/2\C(=C(C(=O)C(C2=O)(C3C(C(C(C(O3)CO)O)O)O)O)C(C4=C(/C(=C(\C=C/C5=CC=C(C=C5)O)/O)/C(=O)C(C4=O)(C6C(C(C(C(O6)CO)O)O)O)O)O)C(C(C(C(CO)O)O)O)O)O)/O)O |
| InChI | InChI=1S/C48H54O27/c49-13-22(56)30(57)36(63)35(62)27(28-33(60)25(20(54)11-5-16-1-7-18(52)8-2-16)41(68)47(72,43(28)70)45-39(66)37(64)31(58)23(14-50)74-45)29-34(61)26(21(55)12-6-17-3-9-19(53)10-4-17)42(69)48(73,44(29)71)46-40(67)38(65)32(59)24(15-51)75-46/h1-12,22-24,27,30-32,35-40,45-46,49-67,72-73H,13-15H2/b11-5-,12-6+,25-20-,26-21- |
| InChI Key | STJDRLLBELOEQZ-IFBMSHHFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C48H54O27 |
| Molecular Weight | 1062.90 g/mol |
| Exact Mass | 1062.28524644 g/mol |
| Topological Polar Surface Area (TPSA) | 512.00 Ų |
| XlogP | -5.40 |
| 1-Deoxy-1,1-bis[3-b-D-glucopyranosyl-2,3,4-trihydroxy-5-[3-(4-hydroxyphenyl)-1-oxo-2-propenyl]-6-oxo-1,4-cyclohexadien-1-yl]-D-glucitol, 9CI |
| 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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.45% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.43% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.37% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.33% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.42% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.22% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.07% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.66% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.26% | 97.09% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 86.74% | 98.35% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.33% | 85.14% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 86.09% | 89.67% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.66% | 91.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.18% | 94.73% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.36% | 100.00% |
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.
| Carthamus tinctorius |
| PubChem | 131751452 |
| LOTUS | LTS0053162 |
| wikiData | Q104402614 |