Preussochromone A
PubChem CID: 57333288
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| Compound Synonyms | Preussochromone A, methyl (2S,3S,4R)-3,4,6-trihydroxy-2-methyl-5-oxo-2,3-dihydrothiopyrano[2,3-b]chromene-4-carboxylate, Preubetaochromone A, methyl (2S,3S,4R)-3,4,6-trihydroxy-2-methyl-5-oxo-2,3-dihydrothiopyrano(2,3-b)chromene-4-carboxylate, Methyl (2S,3S,4R)-3,4,6-trihydroxy-2-methyl-5-oxo-2H,3H,4H,5H-thiopyrano(2,3-b)chromene-4-carboxylic acid, Methyl (2S,3S,4R)-3,4,6-trihydroxy-2-methyl-5-oxo-2H,3H,4H,5H-thiopyrano[2,3-b]chromene-4-carboxylic acid, CHEMBL2012302, CHEBI:221464 |
|---|---|
| Topological Polar Surface Area | 139.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 574.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | methyl (2S,3S,4R)-3,4,6-trihydroxy-2-methyl-5-oxo-2,3-dihydrothiopyrano[2,3-b]chromene-4-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C15H14O7S |
| Prediction Swissadme | 1.0 |
| Inchi Key | BPLWVCBQPIGTLA-FXICSDJMSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.058 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.69 |
| Compound Name | Preussochromone A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 338.046 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 338.046 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 338.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.814128530434783 |
| Inchi | InChI=1S/C15H14O7S/c1-6-12(18)15(20,14(19)21-2)10-11(17)9-7(16)4-3-5-8(9)22-13(10)23-6/h3-6,12,16,18,20H,1-2H3/t6-,12+,15+/m0/s1 |
| Smiles | C[C@H]1[C@H]([C@](C2=C(S1)OC3=CC=CC(=C3C2=O)O)(C(=O)OC)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
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FOUND_INto/from Aloe Africana (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Antiaris Africana (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Bulbophyllum Leopardinum (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Bulbophyllum Neilgherrense (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Bulbophyllum Odoratissimum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
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FOUND_INto/from Bulbophyllum Sterile (Plant) Rel Props:Reference: - 8. Outgoing r'ship
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