Preussochromone B
PubChem CID: 57333289
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| Compound Synonyms | Preussochromone B, methyl (1S,2S,3S)-2,3,8-trihydroxy-3-methyl-9-oxo-2,4-dihydro-1H-xanthene-1-carboxylate, Preubetaochromone B, CHEMBL2012303, CHEBI:200994, Methyl (1S,2S,3S)-2,3,8-trihydroxy-3-methyl-9-oxo-2,3,4,9-tetrahydro-1H-xanthene-1-carboxylic acid |
|---|---|
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 569.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | methyl (1S,2S,3S)-2,3,8-trihydroxy-3-methyl-9-oxo-2,4-dihydro-1H-xanthene-1-carboxylate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.1 |
| Is Pains | False |
| Molecular Formula | C16H16O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SNONMTWEUGSZCO-NOLJZWGESA-N |
| Fcsp3 | 0.375 |
| Rotatable Bond Count | 2.0 |
| Compound Name | Preussochromone B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 320.09 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 320.09 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 320.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5573805304347825 |
| Inchi | InChI=1S/C16H16O7/c1-16(21)6-9-11(12(14(16)19)15(20)22-2)13(18)10-7(17)4-3-5-8(10)23-9/h3-5,12,14,17,19,21H,6H2,1-2H3/t12-,14-,16-/m0/s1 |
| Smiles | C[C@@]1(CC2=C([C@@H]([C@@H]1O)C(=O)OC)C(=O)C3=C(C=CC=C3O2)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bulbophyllum Odoratissimum (Plant) Rel Props:Source_db:cmaup_ingredients