Maplexin C
PubChem CID: 56835119
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| Compound Synonyms | maplexin C, ((3S,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxybenzoyl)oxyoxan-3-yl) 3,4,5-trihydroxybenzoate, [(3S,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxybenzoyl)oxyoxan-3-yl] 3,4,5-trihydroxybenzoate, CHEMBL1933682, SCHEMBL15390272, 2,3-di-O-galloyl-1,5-anhydro-d-glucitol |
|---|---|
| Topological Polar Surface Area | 224.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 665.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(3S,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxybenzoyl)oxyoxan-3-yl] 3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.3 |
| Molecular Formula | C20H20O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BHJGLIPKIVIMEJ-LTCOOKNTSA-N |
| Fcsp3 | 0.3 |
| Logs | -2.103 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.098 |
| Compound Name | Maplexin C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 468.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 468.09 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 468.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7210663090909097 |
| Inchi | InChI=1S/C20H20O13/c21-5-13-17(28)18(33-20(30)8-3-11(24)16(27)12(25)4-8)14(6-31-13)32-19(29)7-1-9(22)15(26)10(23)2-7/h1-4,13-14,17-18,21-28H,5-6H2/t13-,14+,17-,18-/m1/s1 |
| Smiles | C1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acer Rubrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all