Hydroxysafflor Yellow A
PubChem CID: 6443665
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| Compound Synonyms | Hydroxysafflor Yellow A, Safflomin A, 78281-02-4, HSYA, HI7O919OYZ, 146087-19-6, (6E)-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, Hydroxy safflor yellow A, UNII-HI7O919OYZ, SCHEMBL21315816, HY-N0567R, CHEBI:139030, GLXC-20072, Hydroxysafflor yellow A (Standard), HY-N0567, s9061, AKOS037514823, CCG-270235, CCG-270236, CS-4544, OH08134, 1ST40276, 2,5-Cyclohexadien-1-one, 2,4-di-beta-D-glucopyranosyl-3,4,5-trihydroxy-6-((2E)-3-(4-hydroxyphenyl)-1-oxo-2-propenyl)-, PD087332, 2,4-Di-b-D-glucopyranosyl-3,4,5-trihydroxy-6-[(2E)-3-(4-hydroxyphenyl-1-oxo-2-propen-1-yl)-2,5-cyclohexadien-1-one, 2,4-Di-b-D-glucopyranosyl-3,4,5-trihydroxy-6-[(2E)-3-(4-hydroxyphenyl-1-oxo-2-propen-1-yl)-2,5-cyclohexadien-1-one, Safflomin A, 2,4-di-beta-D-glucopyranosyl-3,4,5-trihydroxy-6-[(2E)-3-(4-hydroxyphenyl-1-oxo-2-propen-1-yl)]-2,5-cyclohexadien-1-one, 2,4-di-beta-D-glucopyranosyl-3,4,5-trihydroxy-6-[(2E)-3-(4-hydroxyphenyl-1-oxo-prop-2-en-1-yl)]cyclohexa-2,5-dien-1-one, 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)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 295.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C(CCCC2CCCCC2)CC(C2CCCCC2)C(C)C1C1CCCCC1 |
| Np Classifier Class | Chalcones |
| Deep Smiles | OC[C@H]O[C@H][C@@H][C@H][C@@H]6O))O))O))C=CO)/C=C/C=C/cccccc6))O)))))))O))/C=O)CC6=O))O)[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 43.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1C(CCCC2CCCCC2)CC(C2CCCCO2)C(O)C1C1CCCCO1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1160.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (6E)-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 |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -3.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H32O16 |
| Scaffold Graph Node Bond Level | O=C1C(=CC=Cc2ccccc2)C=C(C2CCCCO2)C(=O)C1C1CCCCO1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IAVUBSCVWHLRGE-UXEKTNMQSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4814814814814814 |
| Logs | -0.204 |
| Rotatable Bond Count | 6.0 |
| Logd | -2.326 |
| Synonyms | hydroxysafflor yellow a, safflomin a |
| Esol Class | Very soluble |
| Functional Groups | CO, COC, c/C=C/C(O)=C1C(=O)CC(=O)C(C)=C1O, cO |
| Compound Name | Hydroxysafflor Yellow A |
| 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 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | False |
| 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 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
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