Mudanpioside A
PubChem CID: 21631101
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Mudanpioside A |
|---|---|
| Topological Polar Surface Area | 180.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(2R,3S,4S,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]-3,4,5-trihydroxyoxan-2-yl]methyl 4-methoxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.6 |
| Molecular Formula | C31H34O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VVGAQVZLAQTOFF-DYMNNOMASA-N |
| Fcsp3 | 0.5483870967741935 |
| Logs | -4.01 |
| Rotatable Bond Count | 11.0 |
| Logd | 1.742 |
| Compound Name | Mudanpioside A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 614.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 614.2 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 614.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.523238181818185 |
| Inchi | InChI=1S/C31H34O13/c1-28-14-30(37)20-12-31(28,29(20,27(43-28)44-30)15-40-25(36)16-6-4-3-5-7-16)42-26-23(34)22(33)21(32)19(41-26)13-39-24(35)17-8-10-18(38-2)11-9-17/h3-11,19-23,26-27,32-34,37H,12-15H2,1-2H3/t19-,20-,21-,22+,23-,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)COC(=O)C7=CC=C(C=C7)OC)O)O)O)O |
| Nring | 9.0 |
| 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