6'-O-vanillylpaeoniflorin
PubChem CID: 46882881
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| Compound Synonyms | 6'-O-vanillylpaeoniflorin, CHEMBL1077644 |
|---|---|
| Topological Polar Surface Area | 183.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1R,2S,3S,5S,6R,8S)-6-hydroxy-8-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxy-3-methoxyphenyl)methoxymethyl]oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.1 |
| Molecular Formula | C31H36O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TUUZZRKOUMSRMU-ZHNAOBHOSA-N |
| Fcsp3 | 0.5806451612903226 |
| Logs | -3.273 |
| Rotatable Bond Count | 11.0 |
| Logd | -0.287 |
| Compound Name | 6'-O-vanillylpaeoniflorin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 616.216 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 616.216 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 616.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1829373818181845 |
| Inchi | InChI=1S/C31H36O13/c1-28-14-30(37)21-11-31(28,29(21,27(43-28)44-30)15-40-25(36)17-6-4-3-5-7-17)42-26-24(35)23(34)22(33)20(41-26)13-39-12-16-8-9-18(32)19(10-16)38-2/h3-10,20-24,26-27,32-35,37H,11-15H2,1-2H3/t20-,21+,22-,23+,24-,26+,27-,28+,29+,30-,31-/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)COCC7=CC(=C(C=C7)O)OC)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