Mudanpioside E
PubChem CID: 86278277
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | mudanpioside E, UNII-923VYO8W98, 923VYO8W98, 172705-25-8, beta-D-Glucopyranoside, (1aR,2S,3aR,5R,5aR,5bS)-tetrahydro-5-hydroxy-5b-(((4-hydroxy-3-methoxybenzoyl)oxy)methyl)-2-methyl-2,5-methano-1H-3,4-dioxacyclobuta(cd)pentalen-1a(2H)-yl, beta-D-Glucopyranoside, (1aR,2S,3aR,5R,5aR,5bS)-tetrahydro-5-hydroxy-5b-[[(4-hydroxy-3-methoxybenzoyl)oxy]methyl]-2-methyl-2,5-methano-1H-3,4-dioxacyclobuta[cd]pentalen-1a(2H)-yl, Q27271462, .BETA.-D-GLUCOPYRANOSIDE, (1AR,2S,3AR,5R,5AR,5BS)-TETRAHYDRO-5-HYDROXY-5B-(((4-HYDROXY-3-METHOXYBENZOYL)OXY)METHYL)-2-METHYL-2,5-METHANO-1H-3,4-DIOXACYCLOBUTA(CD)PENTALEN-1A(2H)-YL |
|---|---|
| Topological Polar Surface Area | 194.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 934.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1R,2S,3R,5R)-6-hydroxy-8-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl 4-hydroxy-3-methoxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | -1.4 |
| Molecular Formula | C24H30O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VMBNWSNNKXQGBU-OADYCJQTSA-N |
| Fcsp3 | 0.7083333333333334 |
| Logs | -3.144 |
| Rotatable Bond Count | 8.0 |
| Logd | -0.318 |
| Compound Name | Mudanpioside E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 526.169 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 526.169 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 526.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8142442000000014 |
| Inchi | InChI=1S/C24H30O13/c1-21-8-23(31)14-6-24(21,35-19-17(29)16(28)15(27)13(7-25)34-19)22(14,20(36-21)37-23)9-33-18(30)10-3-4-11(26)12(5-10)32-2/h3-5,13-17,19-20,25-29,31H,6-9H2,1-2H3/t13-,14-,15-,16+,17-,19+,20-,21?,22+,23?,24+/m1/s1 |
| Smiles | CC12CC3([C@@H]4C[C@]1([C@@]4([C@H](O2)O3)COC(=O)C5=CC(=C(C=C5)O)OC)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Paeonia Rockii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Paeonia Suffruticosa (Plant) Rel Props:Source_db:cmaup_ingredients