8-O-benzoylpaeonidanin
PubChem CID: 46883144
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| Compound Synonyms | 8-O-benzoylpaeonidanin, CHEMBL1079034, ((2R,3S,4S,5R,6S)-6-(((1S,3S,6S,8S,9S)-9-(benzoyloxymethyl)-8-methoxy-6-methyl-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-7-oxatricyclo[4.3.0.03,9]nonan-1-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl benzoate, BDBM50310706 |
|---|---|
| Topological Polar Surface Area | 150.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 995.0 |
| 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-7-oxatricyclo[4.3.0.03,9]nonan-1-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.9 |
| Molecular Formula | C31H36O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZKFBCYMWVIIMGH-TXADRDAMSA-N |
| Fcsp3 | 0.5483870967741935 |
| Logs | -4.272 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.886 |
| Compound Name | 8-O-benzoylpaeonidanin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 584.226 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 584.226 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 584.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.1785601714285745 |
| Inchi | InChI=1S/C31H36O11/c1-29-14-13-20-15-31(29,30(20,28(37-2)42-29)17-39-26(36)19-11-7-4-8-12-19)41-27-24(34)23(33)22(32)21(40-27)16-38-25(35)18-9-5-3-6-10-18/h3-12,20-24,27-28,32-34H,13-17H2,1-2H3/t20-,21+,22+,23-,24+,27-,28-,29-,30-,31+/m0/s1 |
| Smiles | C[C@]12CC[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