5,7-dihydroxy-6-[(2S,5R)-5-hydroxy-6-methyl-4-oxo-3-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-2-(4-hydroxyphenyl)chromen-4-one
PubChem CID: 44257724
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| Compound Synonyms | LMPK12110268 |
|---|---|
| Topological Polar Surface Area | 213.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 979.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 5,7-dihydroxy-6-[(2S,5R)-5-hydroxy-6-methyl-4-oxo-3-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-2-(4-hydroxyphenyl)chromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.0 |
| Molecular Formula | C27H28O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KCQFNIYRJNSNLG-YWJCDQMBSA-N |
| Fcsp3 | 0.4074074074074074 |
| Logs | -2.984 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.371 |
| Compound Name | 5,7-dihydroxy-6-[(2S,5R)-5-hydroxy-6-methyl-4-oxo-3-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-2-(4-hydroxyphenyl)chromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 560.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 560.153 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 560.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.874649600000002 |
| Inchi | InChI=1S/C27H28O13/c1-9-20(32)23(35)26(40-27-24(36)22(34)19(31)10(2)38-27)25(37-9)18-14(30)8-16-17(21(18)33)13(29)7-15(39-16)11-3-5-12(28)6-4-11/h3-10,19-20,22,24-28,30-34,36H,1-2H3/t9?,10?,19-,20+,22?,24-,25-,26?,27-/m0/s1 |
| Smiles | CC1[C@@H](C([C@@H]([C@@H](O1)OC2[C@@H](OC([C@H](C2=O)O)C)C3=C(C4=C(C=C3O)OC(=CC4=O)C5=CC=C(C=C5)O)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Senna Occidentalis (Plant) Rel Props:Source_db:cmaup_ingredients