Ligupurpuroside B
PubChem CID: 10101498
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| Compound Synonyms | ligupurpuroside B, 147396-02-9, [(2R,3R,4R,5R,6R)-4-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate, LigupurpurosideB, Ligupurpuroside B?, ((2R,3R,4R,5R,6R)-4-((2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl)oxy-5-hydroxy-2-(hydroxymethyl)-6-(2-(4-hydroxyphenyl)ethoxy)oxan-3-yl) (E)-3-(4-hydroxyphenyl)prop-2-enoate, (2R,3R,4R,5S,6S)-4-(((2S,3R,4R,5R,6R)-3,4-dihydroxy-6-methyl-5-(((2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxy)oxan-2-yl)oxy)-5-hydroxy-2-(hydroxymethyl)-6-(2-(4-hydroxyphenyl)ethoxy)oxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoic acid, (2R,3R,4R,5S,6S)-4-{[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-methyl-5-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoic acid, CHEMBL443461, DA-54923 |
|---|---|
| Topological Polar Surface Area | 264.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1130.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(2R,3R,4R,5R,6R)-4-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.9 |
| Molecular Formula | C35H46O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FNUMFJHHCJMAHD-CJEBOOSQSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -2.932 |
| Rotatable Bond Count | 13.0 |
| Logd | 0.277 |
| Compound Name | Ligupurpuroside B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 738.273 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 738.273 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 738.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.172232430769234 |
| Inchi | InChI=1S/C35H46O17/c1-16-24(40)25(41)27(43)34(47-16)51-30-17(2)48-35(28(44)26(30)42)52-32-29(45)33(46-14-13-19-5-10-21(38)11-6-19)49-22(15-36)31(32)50-23(39)12-7-18-3-8-20(37)9-4-18/h3-12,16-17,22,24-38,40-45H,13-15H2,1-2H3/b12-7+/t16-,17-,22+,24-,25+,26-,27+,28+,29+,30-,31+,32+,33+,34-,35-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H](O[C@H]([C@@H]([C@@H]2O)O)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3OC(=O)/C=C/C4=CC=C(C=C4)O)CO)OCCC5=CC=C(C=C5)O)O)C)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ligustrum Robustum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all