Paeonidanin A
PubChem CID: 44253993
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| Compound Synonyms | PAEONIDANIN A, ((2R,3S,4S,5R,6S)-6-(((1S,3S,6S,8S,9S)-9-(benzoyloxymethyl)-8-methoxy-6-methyl-4-oxo-7-oxatricyclo(4.3.0.03,9)nonan-1-yl)oxy)-3,4,5-trihydroxyoxan-2-yl)methyl benzoate, [(2R,3S,4S,5R,6S)-6-[[(1S,3S,6S,8S,9S)-9-(benzoyloxymethyl)-8-methoxy-6-methyl-4-oxo-7-oxatricyclo[4.3.0.03,9]nonan-1-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl benzoate, CHEMBL1078412, 1181222-78-5 |
|---|---|
| Topological Polar Surface Area | 167.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-6-[[(1S,3S,6S,8S,9S)-9-(benzoyloxymethyl)-8-methoxy-6-methyl-4-oxo-7-oxatricyclo[4.3.0.03,9]nonan-1-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.7 |
| Molecular Formula | C31H34O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FHQISCVSTDQXSV-WNKDLFHOSA-N |
| Fcsp3 | 0.5161290322580645 |
| Logs | -4.18 |
| Rotatable Bond Count | 11.0 |
| Logd | 1.605 |
| Compound Name | Paeonidanin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 598.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 598.205 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 598.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.466537827906979 |
| Inchi | InChI=1S/C31H34O12/c1-29-14-20(32)19-13-31(29,30(19,28(38-2)43-29)16-40-26(37)18-11-7-4-8-12-18)42-27-24(35)23(34)22(33)21(41-27)15-39-25(36)17-9-5-3-6-10-17/h3-12,19,21-24,27-28,33-35H,13-16H2,1-2H3/t19-,21-,22-,23+,24-,27+,28+,29+,30+,31-/m1/s1 |
| Smiles | C[C@]12CC(=O)[C@H]3C[C@@]1([C@@]3([C@H](O2)OC)COC(=O)C4=CC=CC=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)C6=CC=CC=C6)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Paeonia Suffruticosa (Plant) Rel Props:Source_db:cmaup_ingredients