beta-Benzoyloxypaeoniflorin
PubChem CID: 46883190
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| Compound Synonyms | beta-benzoyloxypaeoniflorin, CHEMBL1079226, BDBM50310715, AKOS032949144 |
|---|---|
| Topological Polar Surface Area | 191.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2S,3S,5S,6R,8S)-3-[(2S,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 |
| Prediction Hob | 0.0 |
| Xlogp | 0.3 |
| Molecular Formula | C30H32O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VIWQCBZFJFSCLC-ADWPLSAPSA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -3.93 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.584 |
| Compound Name | beta-Benzoyloxypaeoniflorin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 600.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 600.184 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 600.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3053642279069777 |
| 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(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 |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Paeonia Suffruticosa (Plant) Rel Props:Source_db:cmaup_ingredients