7-[(2R,3S,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one
PubChem CID: 162910686
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| Topological Polar Surface Area | 205.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 891.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 7-[(2R,3S,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.2 |
| Molecular Formula | C26H28O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UGZKXZGXGFWBLZ-VVWGAGKESA-N |
| Fcsp3 | 0.4230769230769231 |
| Logs | -3.609 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.677 |
| Compound Name | 7-[(2R,3S,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 548.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 548.153 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 548.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.609471143589745 |
| Inchi | InChI=1S/C26H28O13/c1-10-24(39-25-22(33)20(31)16(30)9-35-25)21(32)23(34)26(36-10)37-13-6-14(28)19-15(29)8-17(38-18(19)7-13)11-2-4-12(27)5-3-11/h2-8,10,16,20-28,30-34H,9H2,1H3/t10-,16-,20-,21-,22+,23+,24-,25-,26-/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC2=CC(=C3C(=C2)OC(=CC3=O)C4=CC=C(C=C4)O)O)O)O)O[C@@H]5[C@H]([C@@H]([C@@H](CO5)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Robinia Pseudoacacia (Plant) Rel Props:Source_db:cmaup_ingredients