CID 15558591
PubChem CID: 15558591
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| Compound Synonyms | Albiflorin, MEGxp0_000386, CHEMBL1939883, ACon1_000772, [(1R,3R,4R,6S,9R)-4-Hydroxy-6-methyl-8-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methyl benzoate |
|---|---|
| Topological Polar Surface Area | 172.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 830.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,3R,4R,6S,9R)-4-hydroxy-6-methyl-8-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methyl benzoate |
| Prediction Hob | 0.0 |
| Xlogp | -1.0 |
| Molecular Formula | C23H28O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QQUHMASGPODSIW-MBOWWSQSSA-N |
| Fcsp3 | 0.6521739130434783 |
| Logs | -3.258 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.259 |
| Compound Name | CID 15558591 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 480.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 480.163 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 480.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8511774352941188 |
| Inchi | InChI=1S/C23H28O11/c1-21-8-13(25)12-7-23(21,33-19-17(28)16(27)15(26)14(9-24)32-19)22(12,20(30)34-21)10-31-18(29)11-5-3-2-4-6-11/h2-6,12-17,19,24-28H,7-10H2,1H3/t12-,13+,14+,15+,16-,17+,19-,21-,22+,23-/m0/s1 |
| Smiles | C[C@]12C[C@H]([C@@H]3C[C@]1([C@]3(C(=O)O2)COC(=O)C4=CC=CC=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Paeonia Suffruticosa (Plant) Rel Props:Source_db:cmaup_ingredients