Peruvianoside II
PubChem CID: 42608014
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| Compound Synonyms | Peruvianoside II, (2S)-2,7,4'-Trihydroxy-3',5'-methoxyflavanone 5-glucoside, CHEBI:186559, LMPK12140457, (2S)-7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one |
|---|---|
| Topological Polar Surface Area | 185.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 709.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2S)-7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.0 |
| Molecular Formula | C23H26O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JUTUYETVYPXSNI-QECGOLFJSA-N |
| Fcsp3 | 0.4347826086956521 |
| Logs | -2.935 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.334 |
| Compound Name | Peruvianoside II |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 494.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 494.142 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 494.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.794798085714287 |
| Inchi | InChI=1S/C23H26O12/c1-31-15-3-9(4-16(32-2)19(15)27)12-7-11(26)18-13(33-12)5-10(25)6-14(18)34-23-22(30)21(29)20(28)17(8-24)35-23/h3-6,12,17,20-25,27-30H,7-8H2,1-2H3/t12-,17?,20+,21-,22?,23+/m0/s1 |
| Smiles | COC1=CC(=CC(=C1O)OC)[C@@H]2CC(=O)C3=C(O2)C=C(C=C3O[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Thevetia Neriifolia (Plant) Rel Props:Source_db:cmaup_ingredients