Chrysoeriol 6-C-beta-L-boivinopyranoside
PubChem CID: 21629594
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| Compound Synonyms | Chrysoeriol 6-C-beta-L-boivinopyranoside, 6-[(2S,4R,5S,6S)-4,5-Dihydroxy-6-methyloxan-2-yl]-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one |
|---|---|
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 696.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 6-[(2S,4R,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.7 |
| Molecular Formula | C22H22O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VOXHZFGNVVKUEG-QIUYXFFYSA-N |
| Fcsp3 | 0.3181818181818182 |
| Logs | -3.997 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.832 |
| Compound Name | Chrysoeriol 6-C-beta-L-boivinopyranoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 430.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 430.126 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 430.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2342712838709686 |
| Inchi | InChI=1S/C22H22O9/c1-9-21(27)14(26)8-17(30-9)19-13(25)7-18-20(22(19)28)12(24)6-16(31-18)10-3-4-15(29-2)11(23)5-10/h3-7,9,14,17,21,23,25-28H,8H2,1-2H3/t9-,14+,17-,21+/m0/s1 |
| Smiles | C[C@H]1[C@H]([C@@H](C[C@H](O1)C2=C(C3=C(C=C2O)OC(=CC3=O)C4=CC(=C(C=C4)OC)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zea Mays (Plant) Rel Props:Source_db:cmaup_ingredients