2-Acetyl-5-methoxyphenyl 6-O-(alpha-L-Arabinopyranosyl)-beta-D-glucopyranoside
PubChem CID: 53384409
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| Compound Synonyms | P1879, 2-Acetyl-5-methoxyphenyl 6-O-(alpha-L-Arabinopyranosyl)-beta-D-glucopyranoside |
|---|---|
| Topological Polar Surface Area | 185.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 619.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 1-[4-methoxy-2-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]ethanone |
| Prediction Hob | 0.0 |
| Xlogp | -2.7 |
| Molecular Formula | C20H28O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IDZZECHGWAZTIB-SBJDUPFUSA-N |
| Fcsp3 | 0.65 |
| Logs | -1.762 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.069 |
| Compound Name | 2-Acetyl-5-methoxyphenyl 6-O-(alpha-L-Arabinopyranosyl)-beta-D-glucopyranoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 460.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 460.158 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 460.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.6956284000000004 |
| Inchi | InChI=1S/C20H28O12/c1-8(21)10-4-3-9(28-2)5-12(10)31-20-18(27)16(25)15(24)13(32-20)7-30-19-17(26)14(23)11(22)6-29-19/h3-5,11,13-20,22-27H,6-7H2,1-2H3/t11-,13-,14-,15+,16-,17-,18-,19-,20+/m0/s1 |
| Smiles | CC(=O)C1=C(C=C(C=C1)OC)O[C@H]2[C@H]([C@H]([C@@H]([C@@H](O2)CO[C@H]3[C@H]([C@H]([C@H](CO3)O)O)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Betula Platyphylla (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Paeonia Obovata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Paeonia Suffruticosa (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Primula Auricula (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Primula Viscosa (Plant) Rel Props:Source_db:cmaup_ingredients