4-O-methylpaeoniflorin
PubChem CID: 46882921
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| Compound Synonyms | 4-O-methylpaeoniflorin, CHEMBL1079202 |
|---|---|
| Topological Polar Surface Area | 153.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 864.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1R,2S,3S,5S,6R,8S)-6-methoxy-8-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl benzoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.5 |
| Molecular Formula | C24H30O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HBUSZOJOEGAJCJ-PHWFTUJASA-N |
| Fcsp3 | 0.7083333333333334 |
| Logs | -3.793 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.793 |
| Compound Name | 4-O-methylpaeoniflorin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 494.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 494.179 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 494.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.202313742857144 |
| Inchi | InChI=1S/C24H30O11/c1-21-10-23(30-2)14-8-24(21,33-19-17(28)16(27)15(26)13(9-25)32-19)22(14,20(34-21)35-23)11-31-18(29)12-6-4-3-5-7-12/h3-7,13-17,19-20,25-28H,8-11H2,1-2H3/t13-,14+,15-,16+,17-,19+,20-,21+,22+,23-,24-/m1/s1 |
| Smiles | C[C@]12C[C@@]3([C@H]4C[C@@]1([C@@]4([C@H](O2)O3)COC(=O)C5=CC=CC=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)OC |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Paeonia Veitchii (Plant) Rel Props:Source_db:cmaup_ingredients