1-[2,6-dihydroxy-3-[(2S,4R)-5-hydroxy-2-methyl-3,4-dihydro-2H-chromen-4-yl]phenyl]butan-1-one
PubChem CID: 162903343
Connections displayed (default: 10).
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| Topological Polar Surface Area | 87.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 467.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 1-[2,6-dihydroxy-3-[(2S,4R)-5-hydroxy-2-methyl-3,4-dihydro-2H-chromen-4-yl]phenyl]butan-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.2 |
| Molecular Formula | C20H22O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IJAFYCQHLNAYDS-WCQYABFASA-N |
| Fcsp3 | 0.35 |
| Logs | -3.069 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.108 |
| Compound Name | 1-[2,6-dihydroxy-3-[(2S,4R)-5-hydroxy-2-methyl-3,4-dihydro-2H-chromen-4-yl]phenyl]butan-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 342.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 342.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 342.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.6811242 |
| Inchi | InChI=1S/C20H22O5/c1-3-5-14(21)19-16(23)9-8-12(20(19)24)13-10-11(2)25-17-7-4-6-15(22)18(13)17/h4,6-9,11,13,22-24H,3,5,10H2,1-2H3/t11-,13+/m0/s1 |
| Smiles | CCCC(=O)C1=C(C=CC(=C1O)[C@H]2C[C@@H](OC3=CC=CC(=C23)O)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Confusa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Davallia Mariesii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Isodon Lihsienensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Phoebe Clemensii (Plant) Rel Props:Source_db:cmaup_ingredients