Safflor Yellow B
PubChem CID: 131751452
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| Compound Synonyms | Safflor Yellow B, (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, 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, (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, 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, 91574-92-4 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 512.0 |
| Hydrogen Bond Donor Count | 21.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C(CCCC2CCCCC2)CC(CC2CC(CCCC3CCCCC3)C(C)C(C3CCCCC3)C2C)C(C)C1C1CCCCC1 |
| Np Classifier Class | Chalcones |
| Deep Smiles | OCCCCCCC=CO)/C=CC=Ccccccc6))O)))))))/O))/C=O)CC6=O))O)COCCO))CCC6O))O))O))))))))))C=CO)/C=CC=C/cccccc6))O)))))))/O))/C=O)CC6=O))O)COCCO))CCC6O))O))O)))))))))))O))O))O))O |
| Heavy Atom Count | 75.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1C(CCCC2CCCCC2)CC(CC2CC(CCCC3CCCCC3)C(O)C(C3CCCCO3)C2O)C(O)C1C1CCCCO1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2200.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| 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 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -5.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C48H54O27 |
| Scaffold Graph Node Bond Level | O=C1C(=CC=Cc2ccccc2)C=C(CC2=CC(=CC=Cc3ccccc3)C(=O)C(C3CCCCO3)C2=O)C(=O)C1C1CCCCO1 |
| Inchi Key | STJDRLLBELOEQZ-IFBMSHHFSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 15.0 |
| Synonyms | safflor yellow b |
| Esol Class | Soluble |
| Functional Groups | CO, COC, c/C=C/C(O)=C1/C(=O)CC(=O)C(C)=C1O, c/C=CC(O)=C1C(=O)CC(=O)C(C)=C1O, cO |
| Compound Name | Safflor Yellow B |
| Exact Mass | 1062.29 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1062.29 |
| Hydrogen Bond Acceptor Count | 27.0 |
| Molecular Weight | 1062.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 4.0 |
| Lipinski Rule Of 5 | False |
| 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- |
| Smiles | 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 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 4.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Carthamus Tinctorius (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729