Jionoside B1
PubChem CID: 5281782
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| Compound Synonyms | Jionoside B1, 120406-37-3, [(2R,3R,4R,5R,6R)-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate, DTXSID20415192, C10473, JionosideB1, [(2R,3R,4R,5R,6R)-5-hydroxy-6-[2-(3-hydroxy-4-methoxy-phenyl)ethoxy]-2-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl] (E)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoate, AC1NQZ2N, ((2R,3R,4R,5R,6R)-5-hydroxy-6-(2-(3-hydroxy-4-methoxy-phenyl)ethoxy)-2-(((2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl)oxymethyl)-4-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxy-tetrahydropyran-3-yl) (E)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoate, ((2R,3R,4R,5R,6R)-5-hydroxy-6-(2-(3-hydroxy-4-methoxyphenyl)ethoxy)-2-(((2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)-4-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate, (2S,3R,4S,5S,6R)-5-Hydroxy-6-(2-(3-hydroxy-4-methoxyphenyl)ethoxy)-2-((((2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)methyl)-4-(((2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxy)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid, (2S,3R,4S,5S,6R)-5-Hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-4-{[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid, CHEBI:6090, DTXCID10366043, (2R,3R,4R,5R,6R)-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2, HY-N2218, DA-54535, MS-31509, CS-0019537, Q27107053 |
|---|---|
| Topological Polar Surface Area | 302.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 57.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1260.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | [(2R,3R,4R,5R,6R)-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -1.4 |
| Molecular Formula | C37H50O20 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FXFHFOSEURHWMO-AQHLZYGVSA-N |
| Fcsp3 | 0.5945945945945946 |
| Logs | -6.658 |
| Rotatable Bond Count | 16.0 |
| Logd | 6.099 |
| Compound Name | Jionoside B1 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 814.29 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 814.29 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 814.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.077968873684214 |
| Inchi | InChI=1S/C37H50O20/c1-16-26(42)28(44)31(47)37(53-16)57-34-32(48)36(51-11-10-18-5-8-21(49-2)20(40)12-18)55-24(15-52-35-30(46)29(45)27(43)23(14-38)54-35)33(34)56-25(41)9-6-17-4-7-19(39)22(13-17)50-3/h4-9,12-13,16,23-24,26-40,42-48H,10-11,14-15H2,1-3H3/b9-6+/t16-,23+,24+,26-,27-,28+,29-,30+,31+,32+,33+,34+,35+,36+,37-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)OC)CO[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)OCCC5=CC(=C(C=C5)OC)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rehmannia Glutinosa (Plant) Rel Props:Source_db:cmaup_ingredients