8-beta-D-Glucopyranosyl-3-(4-(beta-D-glucopyranosyloxy)phenyl)-7-hydroxy-4H-1-benzopyran-4-one
PubChem CID: 101259161
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| Compound Synonyms | 117047-08-2, Puerarin-4'-O-beta-D-glucopyranoside, Puerarin-4'-O-, A-D-glucopyranoside, Puerarin4'-O-glucoside, 7-hydroxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one, 8-beta-D-Glucopyranosyl-3-(4-(beta-D-glucopyranosyloxy)phenyl)-7-hydroxy-4H-1-benzopyran-4-one, 8-beta-D-Glucopyranosyl-3-[4-(beta-D-glucopyranosyloxy)phenyl]-7-hydroxy-4H-1-benzopyran-4-one, DTXSID701123703, HY-N6885, Puerarin-4'-O-b-D-glucopyranoside, Puerarin-4'-O-??-D-glucopyranoside, AKOS040735774, DA-77228, TS-07877, CS-0100487, 8-I(2)-D-Glucopyranosyl-3-[4-(I(2)-D-glucopyranosyloxy)phenyl]-7-hydroxy-4H-1-benzopyran-4-one |
|---|---|
| Topological Polar Surface Area | 236.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 939.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 7-hydroxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | -1.8 |
| Molecular Formula | C27H30O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GZFMKWZQYRIRBD-WIQAIWCDSA-N |
| Fcsp3 | 0.4444444444444444 |
| Logs | -3.497 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.255 |
| Compound Name | 8-beta-D-Glucopyranosyl-3-(4-(beta-D-glucopyranosyloxy)phenyl)-7-hydroxy-4H-1-benzopyran-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 578.164 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 578.164 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 578.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.69422308780488 |
| Inchi | InChI=1S/C27H30O14/c28-7-15-19(32)21(34)23(36)26(40-15)17-14(30)6-5-12-18(31)13(9-38-25(12)17)10-1-3-11(4-2-10)39-27-24(37)22(35)20(33)16(8-29)41-27/h1-6,9,15-16,19-24,26-30,32-37H,7-8H2/t15-,16-,19-,20-,21+,22+,23-,24-,26+,27-/m1/s1 |
| Smiles | C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pueraria Montana (Plant) Rel Props:Source_db:cmaup_ingredients