1-[2,4-dihydroxy-6-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one
PubChem CID: 42607693
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| Compound Synonyms | LMPK12120516 |
|---|---|
| Topological Polar Surface Area | 157.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 565.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 1-[2,4-dihydroxy-6-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.3 |
| Molecular Formula | C21H24O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GLLUYNRFPAMGQR-WTKKLPLVSA-N |
| Fcsp3 | 0.3809523809523809 |
| Logs | -3.966 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.605 |
| Compound Name | 1-[2,4-dihydroxy-6-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 420.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 420.142 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 420.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1781668 |
| Inchi | InChI=1S/C21H24O9/c1-10-18(26)19(27)20(28)21(29-10)30-16-9-13(23)8-15(25)17(16)14(24)7-4-11-2-5-12(22)6-3-11/h2-3,5-6,8-10,18-23,25-28H,4,7H2,1H3/t10?,18-,19-,20?,21-/m0/s1 |
| Smiles | CC1[C@@H]([C@@H](C([C@@H](O1)OC2=CC(=CC(=C2C(=O)CCC3=CC=C(C=C3)O)O)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients