5-Hydroxy-2,6-dimethoxy-7-phenylphenalen-1-one
PubChem CID: 85730242
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 55.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 536.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-hydroxy-2,6-dimethoxy-7-phenylphenalen-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.6 |
| Molecular Formula | C21H16O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YJXUQVXIGCQNNW-UHFFFAOYSA-N |
| Fcsp3 | 0.0952380952380952 |
| Logs | -5.323 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.539 |
| Compound Name | 5-Hydroxy-2,6-dimethoxy-7-phenylphenalen-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 332.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 332.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.080501 |
| Inchi | InChI=1S/C21H16O4/c1-24-17-11-13-10-16(22)21(25-2)19-14(12-6-4-3-5-7-12)8-9-15(18(13)19)20(17)23/h3-11,22H,1-2H3 |
| Smiles | COC1=CC2=CC(=C(C3=C(C=CC(=C23)C1=O)C4=CC=CC=C4)OC)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aesculus Hippocastanum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Andrographis Viscosula (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Anthocercis Albicans (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Chenopodium Formosanum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Diospyros Canaliculata (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Euclea Crispa (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Lindera Obtusiloba (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Senna Spectabilis (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Tiliacora Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Verbascum Laxum (Plant) Rel Props:Source_db:cmaup_ingredients