3,4-dihydroxy-5-[(E)-4-hydroxy-3-methylbut-2-enyl]-2-(3-methylbut-2-enyl)benzaldehyde
PubChem CID: 44477997
Connections displayed (default: 10).
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| Topological Polar Surface Area | 77.8 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 396.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,4-dihydroxy-5-[(E)-4-hydroxy-3-methylbut-2-enyl]-2-(3-methylbut-2-enyl)benzaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C17H22O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SRNFRMCXSNGZTJ-LFYBBSHMSA-N |
| Fcsp3 | 0.3529411764705882 |
| Logs | 0.705 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.635 |
| Compound Name | 3,4-dihydroxy-5-[(E)-4-hydroxy-3-methylbut-2-enyl]-2-(3-methylbut-2-enyl)benzaldehyde |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 290.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 290.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 290.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.5220543714285717 |
| Inchi | InChI=1S/C17H22O4/c1-11(2)4-7-15-14(10-19)8-13(16(20)17(15)21)6-5-12(3)9-18/h4-5,8,10,18,20-21H,6-7,9H2,1-3H3/b12-5+ |
| Smiles | CC(=CCC1=C(C=C(C(=C1O)O)C/C=C(\C)/CO)C=O)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anemone Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Chrysosplenium Americanum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Eritrichium Sericeum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Olea Europaea (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Phlogacanthus Tubiflorus (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Sabia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Woodsia Manchuriensis (Plant) Rel Props:Source_db:cmaup_ingredients