6-(3,7-Dimethylocta-2,6-dienyl)-7-hydroxychromen-2-one
PubChem CID: 5357655
Connections displayed (default: 10).
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| Compound Synonyms | Ostruthin imperatorin, NCIOpen2_004557, 6-(3,7-dimethylocta-2,6-dienyl)-7-hydroxychromen-2-one, CHEBI:182829, AAA14883 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 483.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-(3,7-dimethylocta-2,6-dienyl)-7-hydroxychromen-2-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 5.3 |
| Is Pains | False |
| Molecular Formula | C19H22O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | INBMTJJPUABOQJ-UHFFFAOYSA-N |
| Fcsp3 | 0.3157894736842105 |
| Rotatable Bond Count | 5.0 |
| Compound Name | 6-(3,7-Dimethylocta-2,6-dienyl)-7-hydroxychromen-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 298.157 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 298.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 298.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.9958320363636366 |
| Inchi | InChI=1S/C19H22O3/c1-13(2)5-4-6-14(3)7-8-15-11-16-9-10-19(21)22-18(16)12-17(15)20/h5,7,9-12,20H,4,6,8H2,1-3H3 |
| Smiles | CC(=CCCC(=CCC1=C(C=C2C(=C1)C=CC(=O)O2)O)C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agrimonia Pilosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Angelica Archangelica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Angelica Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Clausena Anisata (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Cnidium Monnieri (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Hansenia Weberbaueriana (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Murraya Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Peucedanum Ostruthium (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Peucedanum Rubricaule (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Prangos Pabularia (Plant) Rel Props:Source_db:cmaup_ingredients