(4Z,6E)-5-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-4,6-heptadie n-3-one
PubChem CID: 5372374
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| Compound Synonyms | SCHEMBL376918, CHEMBL518119, SCHEMBL19831551, DTXSID10873742, (4Z,6E)-5-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-4,6-heptadie n-3-one, BWHPKBOLJFNCPW-YJNULWIISA-N, BDA47456, HY-N1967, AKOS030573704, AC-35155, MS-25954, CS-0018286, (4Z,6E)-5-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-4,6-heptadien-3-one # |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 529.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-4,6-dien-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Molecular Formula | C21H22O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BWHPKBOLJFNCPW-YJNULWIISA-N |
| Fcsp3 | 0.1904761904761904 |
| Logs | -3.567 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.417 |
| Compound Name | (4Z,6E)-5-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-4,6-heptadie n-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 370.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 370.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 370.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.32507508888889 |
| Inchi | InChI=1S/C21H22O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3,5-7,9-13,22,24-25H,4,8H2,1-2H3/b7-3+,16-13- |
| Smiles | COC1=C(C=CC(=C1)CCC(=O)/C=C(/C=C/C2=CC(=C(C=C2)O)OC)\O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alpinia Officinarum (Plant) Rel Props:Source_db:cmaup_ingredients