(2S)-7-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-phenyl-2,3-dihydrochromen-4-one
PubChem CID: 21579629
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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 | 839.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2S)-7-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-phenyl-2,3-dihydrochromen-4-one |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | -0.3 |
| Is Pains | False |
| Molecular Formula | C26H30O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WNKDLCHGGNSGDV-WJPYRASCSA-N |
| Fcsp3 | 0.5 |
| Rotatable Bond Count | 7.0 |
| Compound Name | (2S)-7-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-phenyl-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 550.169 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 550.169 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 550.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.88657290769231 |
| Inchi | InChI=1S/C26H30O13/c27-9-18-20(31)21(32)22(39-25-23(33)26(34,10-28)11-35-25)24(38-18)36-13-6-14(29)19-15(30)8-16(37-17(19)7-13)12-4-2-1-3-5-12/h1-7,16,18,20-25,27-29,31-34H,8-11H2/t16-,18+,20+,21-,22+,23-,24+,25-,26+/m0/s1 |
| Smiles | C1[C@H](OC2=CC(=CC(=C2C1=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@](CO4)(CO)O)O)C5=CC=CC=C5 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Swertia Punctata (Plant) Rel Props:Source_db:cmaup_ingredients