Mudanpioside J
PubChem CID: 21593828
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| Compound Synonyms | Mudanpioside J, 262350-52-7, [(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-hydroxy-3-methoxybenzoate, ((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-hydroxy-3-methoxybenzoate, CHEMBL2205291, HY-N7278, AKOS040762989, DA-75800, CS-0112908 |
|---|---|
| Topological Polar Surface Area | 200.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1160.0 |
| 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-hydroxy-3-methoxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.3 |
| Molecular Formula | C31H34O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WQDKJKKWQBBKSZ-DYMNNOMASA-N |
| Fcsp3 | 0.5483870967741935 |
| Logs | -3.601 |
| Rotatable Bond Count | 11.0 |
| Logd | 1.254 |
| Compound Name | Mudanpioside J |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 630.195 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 630.195 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 630.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.397447133333337 |
| Inchi | InChI=1S/C31H34O14/c1-28-13-30(38)20-11-31(28,29(20,27(44-28)45-30)14-41-24(36)15-6-4-3-5-7-15)43-26-23(35)22(34)21(33)19(42-26)12-40-25(37)16-8-9-17(32)18(10-16)39-2/h3-10,19-23,26-27,32-35,38H,11-14H2,1-2H3/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)O)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 - 3. Outgoing r'ship
FOUND_INto/from Paeonia Veitchii (Plant) Rel Props:Source_db:cmaup_ingredients