2-O-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] 1-O-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 3-O-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]methyl] 2-hydroxypropane-1,2,3-tricarboxylate
PubChem CID: 44421666
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| Compound Synonyms | CHEMBL224664 |
|---|---|
| Topological Polar Surface Area | 377.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 68.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1590.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | 2-O-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] 1-O-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 3-O-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]methyl] 2-hydroxypropane-1,2,3-tricarboxylate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | -2.5 |
| Is Pains | False |
| Molecular Formula | C44H54O24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MROXWCWDENUYBT-PEBQGDLBSA-N |
| Fcsp3 | 0.5227272727272727 |
| Rotatable Bond Count | 21.0 |
| Compound Name | 2-O-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] 1-O-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 3-O-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]methyl] 2-hydroxypropane-1,2,3-tricarboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 966.301 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 966.301 |
| Hydrogen Bond Acceptor Count | 24.0 |
| Molecular Weight | 966.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0885127529411824 |
| Inchi | InChI=1S/C44H54O24/c1-20-31(49)34(52)37(55)40(62-20)63-23-6-2-21(3-7-23)18-60-29(47)14-44(59,43(58)66-26-12-10-25(11-13-26)65-42-39(57)36(54)33(51)28(17-46)68-42)15-30(48)61-19-22-4-8-24(9-5-22)64-41-38(56)35(53)32(50)27(16-45)67-41/h2-13,20,27-28,31-42,45-46,49-57,59H,14-19H2,1H3/t20-,27-,28-,31-,32-,33-,34+,35+,36+,37-,38-,39-,40+,41-,42+,44?/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC=C(C=C2)COC(=O)CC(CC(=O)OCC3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)(C(=O)OC5=CC=C(C=C5)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gastrodia Elata (Plant) Rel Props:Source_db:cmaup_ingredients