5,8-Dideuterio-7-hydroxy-6-methoxy-3-(2,3,5,6-tetradeuterio-4-hydroxyphenyl)chromen-4-one
PubChem CID: 11994876
Connections displayed (default: 10).
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| Topological Polar Surface Area | 76.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 6.0 |
| Molecular Complexity | 424.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,8-dideuterio-7-hydroxy-6-methoxy-3-(2,3,5,6-tetradeuterio-4-hydroxyphenyl)chromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C16H12O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DXYUAIFZCFRPTH-IAKNLNTOSA-N |
| Fcsp3 | 0.0625 |
| Logs | -4.31 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.893 |
| Compound Name | 5,8-Dideuterio-7-hydroxy-6-methoxy-3-(2,3,5,6-tetradeuterio-4-hydroxyphenyl)chromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 290.106 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 290.106 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 290.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.111191909951123 |
| Inchi | InChI=1S/C16H12O5/c1-20-15-6-11-14(7-13(15)18)21-8-12(16(11)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3/i2D,3D,4D,5D,6D,7D |
| Smiles | [2H]C1=C(C(=C(C(=C1C2=COC3=C(C(=C(C(=C3C2=O)[2H])OC)O)[2H])[2H])[2H])O)[2H] |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Codonopsis Pilosula (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Codonopsis Subglobosa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Glycine Max (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Lycium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Piptanthus Nanus (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Saussurea Costus (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Solanum Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients