Paeoniflorin B
PubChem CID: 71452334
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| Compound Synonyms | Paeoniflorin B, UNII-0WR0ZSG99C, 0WR0ZSG99C, 1415091-25-6, CHEMBL2205294, Q27231201 |
|---|---|
| Topological Polar Surface Area | 250.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 53.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1370.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | [(2R,3S,4R,5R,6S)-6-[[(1R,2S,3R,5R,6R,8S)-2-(benzoyloxymethyl)-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.9 |
| Molecular Formula | C36H42O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QREQQDSOBGSTFM-XXBRTPTLSA-N |
| Fcsp3 | 0.6111111111111112 |
| Logs | -3.263 |
| Rotatable Bond Count | 13.0 |
| Logd | 0.506 |
| Compound Name | Paeoniflorin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 746.242 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 746.242 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 746.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.193280169811325 |
| Inchi | InChI=1S/C36H42O17/c1-33-15-35(45)21-12-36(33,34(21,32(52-33)53-35)16-47-29(44)18-10-6-3-7-11-18)51-31-26(42)24(40)27(50-30-25(41)23(39)22(38)19(13-37)48-30)20(49-31)14-46-28(43)17-8-4-2-5-9-17/h2-11,19-27,30-32,37-42,45H,12-16H2,1H3/t19-,20-,21-,22-,23+,24-,25-,26-,27-,30+,31+,32-,33+,34+,35-,36+/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)COC(=O)C7=CC=CC=C7)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O |
| Nring | 10.0 |
| 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