Phyllaemblicin D
PubChem CID: 11049298
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| Compound Synonyms | Phyllaemblicin D, (2S,3R,3aS,4'S,5'R,6S,7aR)-3,4'-dihydroxy-3-(hydroxymethyl)-5'-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylic acid, 354994-30-2 |
|---|---|
| Topological Polar Surface Area | 216.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 737.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (2S,3R,3aS,4'S,5'R,6S,7aR)-3,4'-dihydroxy-3-(hydroxymethyl)-5'-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | -3.6 |
| Molecular Formula | C21H34O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MKVQPLIMYJILBG-NBSHRHPWSA-N |
| Fcsp3 | 0.9523809523809524 |
| Logs | -1.388 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.982 |
| Compound Name | Phyllaemblicin D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 494.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 494.2 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 494.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.24183800000000077 |
| Inchi | InChI=1S/C21H34O13/c22-5-14-15(25)16(26)17(27)19(33-14)31-6-10-7-32-21(4-12(10)24)20(30,8-23)11-2-1-9(18(28)29)3-13(11)34-21/h9-17,19,22-27,30H,1-8H2,(H,28,29)/t9-,10+,11-,12-,13+,14+,15+,16-,17+,19+,20-,21-/m0/s1 |
| Smiles | C1C[C@H]2[C@@H](C[C@H]1C(=O)O)O[C@]3([C@@]2(CO)O)C[C@@H]([C@@H](CO3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phyllanthus Emblica (Plant) Rel Props:Source_db:cmaup_ingredients