5-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxy-7-((3-methyl-2-butenyl)oxy)-4H-1-benzopyran-4-one
PubChem CID: 44259699
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| Compound Synonyms | 5-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxy-7-[(3-methyl-2-butenyl)oxy]-4H-1-benzopyran-4-one, 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxy-7-(3-methylbut-2-enoxy)chromen-4-one, 5-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxy-7-((3-methyl-2-butenyl)oxy)-4H-1-benzopyran-4-one, CHEBI:178236, LMPK12112760, 443729-38-2 |
|---|---|
| Topological Polar Surface Area | 94.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 652.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxy-7-(3-methylbut-2-enoxy)chromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.6 |
| Molecular Formula | C22H22O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GNVQLNWJZAHMQS-UHFFFAOYSA-N |
| Fcsp3 | 0.2272727272727272 |
| Logs | -5.587 |
| Rotatable Bond Count | 6.0 |
| Logd | 5.249 |
| Compound Name | 5-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxy-7-((3-methyl-2-butenyl)oxy)-4H-1-benzopyran-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 398.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 398.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 398.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.880224062068966 |
| Inchi | InChI=1S/C22H22O7/c1-12(2)7-8-28-14-10-16(24)19-18(11-14)29-21(22(27-4)20(19)25)13-5-6-17(26-3)15(23)9-13/h5-7,9-11,23-24H,8H2,1-4H3 |
| Smiles | CC(=CCOC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C=C3)OC)O)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rhus Coriaria (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Taxus Cuspidata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Vigna Radiata (Plant) Rel Props:Source_db:cmaup_ingredients