Mudanpioside H
PubChem CID: 71457654
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| Compound Synonyms | Mudanpioside H, 231280-71-0, [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1R,2S,3R,5R,6R,8S)-6-hydroxy-2-[(4-hydroxybenzoyl)oxymethyl]-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]oxan-2-yl]methyl 4-hydroxybenzoate, mudanpioside-H, ((2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(((1R,2S,3R,5R,6R,8S)-6-hydroxy-2-((4-hydroxybenzoyl)oxymethyl)-8-methyl-9,10-dioxatetracyclo(4.3.1.02,5.03,8)decan-3-yl)oxy)oxan-2-yl)methyl 4-hydroxybenzoate, CHEMBL2205290, AKOS040760815 |
|---|---|
| Topological Polar Surface Area | 211.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1R,2S,3R,5R,6R,8S)-6-hydroxy-2-[(4-hydroxybenzoyl)oxymethyl]-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]oxan-2-yl]methyl 4-hydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.0 |
| Molecular Formula | C30H32O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ICDRIPCQQSUIDZ-HRCYFWENSA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -3.627 |
| Rotatable Bond Count | 10.0 |
| Logd | 0.984 |
| Compound Name | Mudanpioside H |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 616.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 616.179 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 616.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.173064581818185 |
| Inchi | InChI=1S/C30H32O14/c1-27-12-29(38)19-10-30(27,28(19,26(43-27)44-29)13-40-24(37)15-4-8-17(32)9-5-15)42-25-22(35)21(34)20(33)18(41-25)11-39-23(36)14-2-6-16(31)7-3-14/h2-9,18-22,25-26,31-35,38H,10-13H2,1H3/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@H](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=C(C=C7)O)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