Maplexin A
PubChem CID: 56835101
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| Compound Synonyms | maplexin A, ((2R,3R,4R,5S)-3,5-dihydroxy-2-(hydroxymethyl)oxan-4-yl) 3,4,5-trihydroxybenzoate, [(2R,3R,4R,5S)-3,5-dihydroxy-2-(hydroxymethyl)oxan-4-yl] 3,4,5-trihydroxybenzoate, CHEMBL1933679, SCHEMBL15389933, 3-O-galloyl-1,5-anhydro-d-glucitol |
|---|---|
| Topological Polar Surface Area | 157.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 378.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(2R,3R,4R,5S)-3,5-dihydroxy-2-(hydroxymethyl)oxan-4-yl] 3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.9 |
| Molecular Formula | C13H16O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MSANRIKNONNWHX-LUTQBAROSA-N |
| Fcsp3 | 0.4615384615384615 |
| Logs | -0.727 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.353 |
| Compound Name | Maplexin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 316.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.079 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 316.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.1716425818181817 |
| Inchi | InChI=1S/C13H16O9/c14-3-9-11(19)12(8(17)4-21-9)22-13(20)5-1-6(15)10(18)7(16)2-5/h1-2,8-9,11-12,14-19H,3-4H2/t8-,9+,11+,12+/m0/s1 |
| Smiles | C1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O |
| Nring | 2.0 |
| 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