Oxypaeonidanin
PubChem CID: 71457653
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| Compound Synonyms | Oxypaeonidanin, ((1R,3R,6S,8S,9S)-8-methoxy-6-methyl-4-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 4-hydroxybenzoate, [(1R,3R,6S,8S,9S)-8-methoxy-6-methyl-4-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 4-hydroxybenzoate, CHEMBL2205282 |
|---|---|
| Topological Polar Surface Area | 181.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 875.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,3R,6S,8S,9S)-8-methoxy-6-methyl-4-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 4-hydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | -1.3 |
| Molecular Formula | C24H30O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WNFREEOKSZROFI-RIXLYZTQSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.476 |
| Rotatable Bond Count | 8.0 |
| Logd | -0.022 |
| Compound Name | Oxypaeonidanin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 510.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 510.174 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 510.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.749883733333334 |
| Inchi | InChI=1S/C24H30O12/c1-22-8-14(27)13-7-24(22,35-20-18(30)17(29)16(28)15(9-25)34-20)23(13,21(32-2)36-22)10-33-19(31)11-3-5-12(26)6-4-11/h3-6,13,15-18,20-21,25-26,28-30H,7-10H2,1-2H3/t13-,15+,16+,17-,18+,20-,21-,22-,23-,24-/m0/s1 |
| Smiles | C[C@]12CC(=O)[C@@H]3C[C@]1([C@@]3([C@H](O2)OC)COC(=O)C4=CC=C(C=C4)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)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;npass_chem_all