1-O-(2,3,19,23-Tetrahydroxy-28-oxours-12-en-28-yl)hexopyranose
PubChem CID: 44566341
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| Compound Synonyms | DTXSID00915044, 1-O-(2,3,19,23-Tetrahydroxy-28-oxours-12-en-28-yl)hexopyranose |
|---|---|
| Topological Polar Surface Area | 197.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1280.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 17.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2S,4aS,6aR,6aS,6bR,8aR,9R,10S,11S,12aR,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 2.5 |
| Molecular Formula | C36H58O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WKKBYJLXSKPKSC-KWWNYLJESA-N |
| Fcsp3 | 0.9166666666666666 |
| Logs | -2.973 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.044 |
| Compound Name | 1-O-(2,3,19,23-Tetrahydroxy-28-oxours-12-en-28-yl)hexopyranose |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 666.398 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 666.398 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 666.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.206863800000003 |
| Inchi | InChI=1S/C36H58O11/c1-18-9-12-36(30(44)47-29-26(42)25(41)24(40)21(16-37)46-29)14-13-33(4)19(27(36)35(18,6)45)7-8-23-31(2)15-20(39)28(43)32(3,17-38)22(31)10-11-34(23,33)5/h7,18,20-29,37-43,45H,8-17H2,1-6H3/t18-,20-,21+,22+,23+,24+,25-,26+,27+,28+,29-,31-,32-,33+,34+,35+,36-/m0/s1 |
| Smiles | C[C@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@@H]([C@H]([C@@]5(C)CO)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Geum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Prunella Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Rabdosia Excisa (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Rubus Alceifolius (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Symplocos Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients