Paeonidanin
PubChem CID: 46882922
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | paeonidanin, CHEMBL1079203, 209969-75-5 |
|---|---|
| Topological Polar Surface Area | 152.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 844.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1R,3R,6S,9S)-8-methoxy-6-methyl-4-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-tricyclo[4.3.0.03,9]nonanyl]methyl benzoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.2 |
| Molecular Formula | C25H32O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SDCMIWDDPOQVAS-BWDMLNMCSA-N |
| Fcsp3 | 0.68 |
| Logs | -3.321 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.604 |
| Compound Name | Paeonidanin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 492.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 492.2 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 492.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.379087342857144 |
| Inchi | InChI=1S/C25H32O10/c1-23-9-15(27)14-8-25(23,35-22-20(30)19(29)18(28)16(11-26)34-22)24(14,17(10-23)32-2)12-33-21(31)13-6-4-3-5-7-13/h3-7,14,16-20,22,26,28-30H,8-12H2,1-2H3/t14-,16+,17?,18+,19-,20+,22-,23+,24+,25+/m0/s1 |
| Smiles | C[C@@]12CC([C@@]3([C@]1(C[C@H]3C(=O)C2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)COC(=O)C5=CC=CC=C5)OC |
| 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