alpha-6'-Benzoyloxypaeoniflorin
PubChem CID: 102597515
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| Compound Synonyms | alpha-6'-benzoyloxypaeoniflorin, alpha-oxypaeoniflorin 6'-benzoate, CHEBI:132790, [(1aR,2S,3aR,5R,5aR,5bS)-1a-[(6-O-benzoyl-alpha-D-glucopyranosyl)oxy]-5-hydroxy-2-methyltetrahydro-1H-2,5-methano-3,4-dioxacyclobuta[cd]pentalen-5b(3aH)-yl]methyl 4-hydroxybenzoate |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 191.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Inchi Key | VIWQCBZFJFSCLC-PEROMJSHSA-N |
| Fcsp3 | 0.5333333333333333 |
| Rotatable Bond Count | 10.0 |
| Heavy Atom Count | 43.0 |
| Compound Name | alpha-6'-Benzoyloxypaeoniflorin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 600.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 600.184 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 600.6 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1R,2S,3R,5R,6R,8S)-3-[(2R,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl 4-hydroxybenzoate |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -3.3053642279069795 |
| Inchi | InChI=1S/C30H32O13/c1-27-13-29(37)19-11-30(27,28(19,26(42-27)43-29)14-39-24(36)16-7-9-17(31)10-8-16)41-25-22(34)21(33)20(32)18(40-25)12-38-23(35)15-5-3-2-4-6-15/h2-10,18-22,25-26,31-34,37H,11-14H2,1H3/t18-,19-,20-,21+,22-,25-,26-,27+,28+,29-,30+/m1/s1 |
| Smiles | C[C@]12C[C@@]3([C@@H]4C[C@]1([C@@]4([C@H](O2)O3)COC(=O)C5=CC=C(C=C5)O)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C7=CC=CC=C7)O)O)O)O |
| Xlogp | 0.3 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C30H32O13 |
- 1. Outgoing r'ship
FOUND_INto/from Paeonia Suffruticosa (Plant) Rel Props:Source_db:cmaup_ingredients