(4-hydroxy-2,6-dimethoxyphenyl)-[3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methanone
PubChem CID: 10789039
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 155.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 575.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (4-hydroxy-2,6-dimethoxyphenyl)-[3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methanone |
| Prediction Hob | 0.0 |
| Xlogp | 0.4 |
| Molecular Formula | C21H24O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NMGIRFPWLFHZJA-CMWLGVBASA-N |
| Fcsp3 | 0.3809523809523809 |
| Logs | -2.499 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.95 |
| Compound Name | (4-hydroxy-2,6-dimethoxyphenyl)-[3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 436.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 436.137 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 436.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6474122129032263 |
| Inchi | InChI=1S/C21H24O10/c1-28-13-7-11(23)8-14(29-2)16(13)17(24)10-4-3-5-12(6-10)30-21-20(27)19(26)18(25)15(9-22)31-21/h3-8,15,18-23,25-27H,9H2,1-2H3/t15-,18-,19+,20-,21-/m1/s1 |
| Smiles | COC1=CC(=CC(=C1C(=O)C2=CC(=CC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Hirta (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Flacourtia Indica (Plant) Rel Props:Source_db:cmaup_ingredients