5-Hydroxy-1-(3,4-dihydroxy-5-methoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one
PubChem CID: 21577373
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| Compound Synonyms | CHEMBL258426, 5-hydroxy-1-(3,4-dihydroxy-5-methoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 472.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Is Pains | True |
| Molecular Formula | C21H26O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WCKRDHRSYRZRAX-UHFFFAOYSA-N |
| Fcsp3 | 0.3809523809523809 |
| Rotatable Bond Count | 10.0 |
| Compound Name | 5-Hydroxy-1-(3,4-dihydroxy-5-methoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 390.168 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 390.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 390.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3920212571428574 |
| Inchi | InChI=1S/C21H26O7/c1-27-19-10-13(5-8-17(19)24)3-6-15(22)12-16(23)7-4-14-9-18(25)21(26)20(11-14)28-2/h5,8-11,15,22,24-26H,3-4,6-7,12H2,1-2H3 |
| Smiles | COC1=CC(=CC(=C1O)O)CCC(=O)CC(CCC2=CC(=C(C=C2)O)OC)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients