1-O-Galloyl-6-O-Luteoyl-Alpha-D-Glucose
PubChem CID: 11296628
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| Compound Synonyms | 1-O-galloyl-6-O-luteoyl-alpha-D-glucose, [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,8,9,10-pentahydroxy-6-oxobenzo[c]chromene-1-carboxylate, ((2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl)methyl 3,4,8,9,10-pentahydroxy-6-oxobenzo(c)chromene-1-carboxylate, GLAG CPD, CHEMBL447617 |
|---|---|
| Topological Polar Surface Area | 311.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,8,9,10-pentahydroxy-6-oxobenzo[c]chromene-1-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -0.4 |
| Molecular Formula | C27H22O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WXECVBMGZXQIIU-KFJNVFKXSA-N |
| Fcsp3 | 0.2222222222222222 |
| Logs | -3.074 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.071 |
| Compound Name | 1-O-Galloyl-6-O-Luteoyl-Alpha-D-Glucose |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 634.081 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 634.081 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 634.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.684609888888893 |
| Inchi | InChI=1S/C27H22O18/c28-9-1-6(2-10(29)16(9)32)24(39)45-27-22(38)21(37)19(35)13(43-27)5-42-25(40)8-4-12(31)18(34)23-15(8)14-7(26(41)44-23)3-11(30)17(33)20(14)36/h1-4,13,19,21-22,27-38H,5H2/t13-,19-,21+,22-,27-/m1/s1 |
| Smiles | C1=C(C=C(C(=C1O)O)O)C(=O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C3=CC(=C(C4=C3C5=C(C(=C(C=C5C(=O)O4)O)O)O)O)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phyllanthus Niruri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all