Licorice glycoside C2
PubChem CID: 101938907
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| Compound Synonyms | Licorice glycoside C2, 202657-55-4, ((3S,4R,5S)-5-((2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-((2S)-7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl)phenoxy)oxan-3-yl)oxy-3,4-dihydroxyoxolan-3-yl)methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate, [(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[(2S)-7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]phenoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate, HY-N6980, AKOS040733599, DA-54917, CS-0101417 |
|---|---|
| Topological Polar Surface Area | 240.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1230.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[(2S)-7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]phenoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.9 |
| Molecular Formula | C36H38O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GSIREHLZHMQJNR-GUEBRSMLSA-N |
| Fcsp3 | 0.3888888888888889 |
| Logs | -4.945 |
| Rotatable Bond Count | 12.0 |
| Logd | 2.196 |
| Compound Name | Licorice glycoside C2 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 726.216 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 726.216 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 726.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.370294646153847 |
| Inchi | InChI=1S/C36H38O16/c1-46-27-12-18(2-10-23(27)39)3-11-29(41)47-16-36(45)17-48-35(33(36)44)52-32-31(43)30(42)28(15-37)51-34(32)49-21-7-4-19(5-8-21)25-14-24(40)22-9-6-20(38)13-26(22)50-25/h2-13,25,28,30-35,37-39,42-45H,14-17H2,1H3/b11-3+/t25-,28+,30+,31-,32+,33-,34+,35-,36+/m0/s1 |
| Smiles | COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@]2(CO[C@H]([C@@H]2O)O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3OC4=CC=C(C=C4)[C@@H]5CC(=O)C6=C(O5)C=C(C=C6)O)CO)O)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Mitracarpus Scaber (Plant) Rel Props:Source_db:cmaup_ingredients