Puerarin 4'-O-glucoside
PubChem CID: 44257212
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| Compound Synonyms | Puerarin 4'-O-glucoside, LMPK12050011 |
|---|---|
| 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 | 5.0 |
| Iupac Name | 7-hydroxy-8-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-[4-[(2R,5R)-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-HHMFYXENSA-N |
| Fcsp3 | 0.4444444444444444 |
| Logs | -3.39 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.09 |
| Compound Name | Puerarin 4'-O-glucoside |
| 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]4C([C@H]([C@@H](C(O4)CO)O)O)O)O)O[C@@H]5C(C([C@H](C(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