Dihydroalangionoside A
PubChem CID: 53324729
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| Compound Synonyms | Dihydroalangionoside A, CHEMBL1643086 |
|---|---|
| Topological Polar Surface Area | 140.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 486.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2S,3S,4R,5R,6S)-2-[(2S)-4-[(1R,4S,6R)-1,4-dihydroxy-2,2,6-trimethylcyclohexyl]butan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 0.1 |
| Is Pains | False |
| Molecular Formula | C19H36O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CQWAYNJTLGKTGJ-UTXVFCAHSA-N |
| Fcsp3 | 1.0 |
| Rotatable Bond Count | 6.0 |
| Compound Name | Dihydroalangionoside A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 392.241 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 392.241 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 392.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.971931800000001 |
| Inchi | InChI=1S/C19H36O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h10-17,20-25H,5-9H2,1-4H3/t10-,11+,12+,13+,14+,15-,16+,17+,19-/m1/s1 |
| Smiles | C[C@@H]1C[C@@H](CC([C@]1(CC[C@H](C)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)CO)O)O)O)O)(C)C)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ficus Microcarpa (Plant) Rel Props:Source_db:cmaup_ingredients