5,7-Dihydroxy-3-[[6-O-(4-hydroxybenzoyl)-beta-D-glucopyranosyl]oxy]-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
PubChem CID: 15409015
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| Compound Synonyms | 136516-77-3, 5,7-Dihydroxy-3-[[6-O-(4-hydroxybenzoyl)-beta-D-glucopyranosyl]oxy]-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one, 5,7-Dihydroxy-3-((6-O-(4-hydroxybenzoyl)-beta-D-glucopyranosyl)oxy)-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one, CHEMBL2431345, DTXSID801110232, 5,7-Dihydroxy-3-[[6-O-(4-hydroxybenzoyl)-I(2)-D-glucopyranosyl]oxy]-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one |
|---|---|
| Topological Polar Surface Area | 213.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 970.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.0 |
| Molecular Formula | C28H24O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NCBKJJUGNHXLCL-WTKNUQOISA-N |
| Fcsp3 | 0.2142857142857142 |
| Logs | -4.736 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.654 |
| Compound Name | 5,7-Dihydroxy-3-[[6-O-(4-hydroxybenzoyl)-beta-D-glucopyranosyl]oxy]-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 568.122 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 568.122 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 568.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.21949257073171 |
| Inchi | InChI=1S/C28H24O13/c29-14-5-1-12(2-6-14)25-26(22(34)20-17(32)9-16(31)10-18(20)39-25)41-28-24(36)23(35)21(33)19(40-28)11-38-27(37)13-3-7-15(30)8-4-13/h1-10,19,21,23-24,28-33,35-36H,11H2/t19-,21-,23+,24-,28+/m1/s1 |
| Smiles | C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C5=CC=C(C=C5)O)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rosa Rugosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all