Licorice glycoside D1
PubChem CID: 42607807
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| Compound Synonyms | Licorice glycoside D1, (2R)-7,4'-Dihydroxyflavanone 4'-[4-p-coumaroylapiosyl-(1->2)-glucoside], CHEBI:191843, LMPK12140028, [(4S,5S)-5-[(2S,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[(2R)-7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]phenoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
|---|---|
| Topological Polar Surface Area | 231.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1170.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(4S,5S)-5-[(2S,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[(2R)-7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]phenoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.9 |
| Molecular Formula | C35H36O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KDXWZGOCBQGWEB-ISCAJFQMSA-N |
| Fcsp3 | 0.3714285714285714 |
| Logs | -3.068 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.847 |
| Compound Name | Licorice glycoside D1 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 696.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 696.205 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 696.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.279279600000002 |
| Inchi | InChI=1S/C35H36O15/c36-15-27-29(41)30(42)31(50-34-32(43)35(44,17-46-34)16-45-28(40)12-3-18-1-6-20(37)7-2-18)33(49-27)47-22-9-4-19(5-10-22)25-14-24(39)23-11-8-21(38)13-26(23)48-25/h1-13,25,27,29-34,36-38,41-44H,14-17H2/b12-3+/t25-,27?,29-,30+,31?,32-,33-,34+,35?/m1/s1 |
| Smiles | C1[C@@H](OC2=C(C1=O)C=CC(=C2)O)C3=CC=C(C=C3)O[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O[C@H]5[C@H](C(CO5)(COC(=O)/C=C/C6=CC=C(C=C6)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Inflata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients