2,5-Cyclohexadien-1-one, 2,4-di-beta-D-glucopyranosyl-3,4,5-trihydroxy-6-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]-
PubChem CID: 49798103
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| Compound Synonyms | Hydroxysafflor Yellow A, 78281-02-4, 2,5-Cyclohexadien-1-one, 2,4-di-beta-D-glucopyranosyl-3,4,5-trihydroxy-6-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]-, 3,4,5-trihydroxy-2-((E)-3-(4-hydroxyphenyl)acryloyl)-4-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)-6-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)cyclohexa-2,5-dien-1-one, CHEMBL1172243, AKOS016009009, Safflomin A, Hydroxysafflor yellow A, (6Z)-2,5-dihydroxy-6-[(E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-2,4-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohex-4-ene-1,3-dione |
|---|---|
| Topological Polar Surface Area | 295.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1160.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (6Z)-2,5-dihydroxy-6-[(E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-2,4-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohex-4-ene-1,3-dione |
| Prediction Hob | 0.0 |
| Xlogp | -3.5 |
| Molecular Formula | C27H32O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IAVUBSCVWHLRGE-HMGSBZAVSA-N |
| Fcsp3 | 0.4814814814814814 |
| Logs | -0.204 |
| Rotatable Bond Count | 6.0 |
| Logd | -2.326 |
| Compound Name | 2,5-Cyclohexadien-1-one, 2,4-di-beta-D-glucopyranosyl-3,4,5-trihydroxy-6-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 612.169 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 612.169 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 612.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -1.165185213953492 |
| Inchi | InChI=1S/C27H32O16/c28-7-12-16(32)19(35)21(37)23(42-12)15-18(34)14(11(31)6-3-9-1-4-10(30)5-2-9)24(39)27(41,25(15)40)26-22(38)20(36)17(33)13(8-29)43-26/h1-6,12-13,16-17,19-23,26,28-38,41H,7-8H2/b6-3+,14-11-/t12-,13-,16-,17-,19+,20+,21-,22-,23+,26-,27?/m1/s1 |
| Smiles | C1=CC(=CC=C1/C=C/C(=C/2\C(=C(C(=O)C(C2=O)([C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)/O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Carthamus Tinctorius (Plant) Rel Props:Source_db:cmaup_ingredients