(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-(3-oxobutyl)-2,3-dihydrochromen-4-one
PubChem CID: 100956085
Connections displayed (default: 10).
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| Topological Polar Surface Area | 145.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 566.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-(3-oxobutyl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C19H18O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ALIOKRACUZLOCC-RBUKOAKNSA-N |
| Fcsp3 | 0.2631578947368421 |
| Logs | -3.68 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.476 |
| Compound Name | (2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-(3-oxobutyl)-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 374.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.1 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 374.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.773927888888889 |
| Inchi | InChI=1S/C19H18O8/c1-8(20)2-4-10-12(22)7-14-15(16(10)24)17(25)18(26)19(27-14)9-3-5-11(21)13(23)6-9/h3,5-7,18-19,21-24,26H,2,4H2,1H3/t18-,19+/m0/s1 |
| Smiles | CC(=O)CCC1=C(C2=C(C=C1O)O[C@@H]([C@H](C2=O)O)C3=CC(=C(C=C3)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alnus Cordata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aloe Deltoideodonta (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Bauhinia Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Crinum Latifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Leitneria Floridana (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Notholaena Aschenborniana (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Thermopsis Mollis (Plant) Rel Props:Source_db:cmaup_ingredients