(5R,6S)-5,6-dihydroxy-1-[2-hydroxy-4-methoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]octan-1-one
PubChem CID: 163010079
Connections displayed (default: 10).
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| Topological Polar Surface Area | 186.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 576.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (5R,6S)-5,6-dihydroxy-1-[2-hydroxy-4-methoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]octan-1-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.1 |
| Molecular Formula | C21H32O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CHRKNYYROQLCJC-LOFKYIILSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -1.954 |
| Rotatable Bond Count | 11.0 |
| Logd | 0.027 |
| Compound Name | (5R,6S)-5,6-dihydroxy-1-[2-hydroxy-4-methoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]octan-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 460.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 460.194 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 460.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.057301200000001 |
| Inchi | InChI=1S/C21H32O11/c1-3-11(23)12(24)5-4-6-13(25)17-14(26)7-10(30-2)8-15(17)31-21-20(29)19(28)18(27)16(9-22)32-21/h7-8,11-12,16,18-24,26-29H,3-6,9H2,1-2H3/t11-,12+,16+,18+,19-,20+,21+/m0/s1 |
| Smiles | CC[C@@H]([C@@H](CCCC(=O)C1=C(C=C(C=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ephedra Equisetina (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients