D-Rha(a1-3)[coumaroyl(3-OH)(-4)]b-Glc
PubChem CID: 44429870
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| Compound Synonyms | CHEMBL393549 |
|---|---|
| Topological Polar Surface Area | 216.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 704.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2R,3R,4R,5R,6R)-5,6-dihydroxy-2-(hydroxymethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -2.3 |
| Molecular Formula | C21H28O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IDVRYIVYDAOHSS-CRADLMAESA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -1.368 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.574 |
| Compound Name | D-Rha(a1-3)[coumaroyl(3-OH)(-4)]b-Glc |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 488.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 488.153 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 488.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.0942286352941188 |
| Inchi | InChI=1S/C21H28O13/c1-8-14(26)15(27)16(28)21(31-8)34-19-17(29)20(30)32-12(7-22)18(19)33-13(25)5-3-9-2-4-10(23)11(24)6-9/h2-6,8,12,14-24,26-30H,7H2,1H3/b5-3+/t8-,12-,14-,15+,16+,17-,18-,19-,20-,21-/m1/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)O)CO)O)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cistanche Tubulosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Marrubium Velutinum (Plant) Rel Props:Source_db:cmaup_ingredients