Ixoroside
PubChem CID: 44566558
Connections displayed (default: 10).
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| Compound Synonyms | ixoroside, CHEMBL464121 |
|---|---|
| Topological Polar Surface Area | 166.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 567.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,4aS,5S,7S,7aS)-5,7-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | -3.0 |
| Is Pains | False |
| Molecular Formula | C16H24O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UCBVASFDLSVHRZ-DAIZHLOMSA-N |
| Fcsp3 | 0.8125 |
| Rotatable Bond Count | 4.0 |
| Compound Name | Ixoroside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 376.137 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 376.137 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 376.36 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.019419600000000203 |
| Inchi | InChI=1S/C16H24O10/c1-16(23)2-7(19)9-6(3-17)5-24-14(10(9)16)26-15-13(22)12(21)11(20)8(4-18)25-15/h3,5,7-15,18-23H,2,4H2,1H3/t7-,8+,9-,10+,11+,12-,13+,14-,15-,16-/m0/s1 |
| Smiles | C[C@@]1(C[C@@H]([C@H]2[C@@H]1[C@@H](OC=C2C=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Campsis Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Gardenia Jasminoides (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Plantago Major (Plant) Rel Props:Source_db:cmaup_ingredients