CID 44257949
PubChem CID: 44257949
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| Compound Synonyms | Maysin, SCHEMBL196938, LMPK12110512 |
|---|---|
| Topological Polar Surface Area | 233.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2R,4R)-4-hydroxy-6-methyl-5-oxo-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]chromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.3 |
| Molecular Formula | C27H28O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GKLSYIMLZDYQBJ-WUTVGRBJSA-N |
| Fcsp3 | 0.4074074074074074 |
| Logs | -3.485 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.089 |
| Compound Name | CID 44257949 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 576.148 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 576.148 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 576.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.73982388780488 |
| Inchi | InChI=1S/C27H28O14/c1-8-20(33)23(36)26(41-27-24(37)22(35)19(32)9(2)39-27)25(38-8)18-14(31)7-16-17(21(18)34)13(30)6-15(40-16)10-3-4-11(28)12(29)5-10/h3-9,19,22-29,31-32,34-37H,1-2H3/t8?,9?,19-,22-,23-,24?,25+,26?,27-/m0/s1 |
| Smiles | CC1[C@@H]([C@@H](C([C@@H](O1)OC2[C@H](C(=O)C(O[C@@H]2C3=C(C4=C(C=C3O)OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)C)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zea Mays (Plant) Rel Props:Source_db:cmaup_ingredients