5,7-Dihydroxy-3-[6-hydroxy-2,4-dimethoxy-3-(3-methylbut-2-enyl)phenyl]chromen-4-one
PubChem CID: 163082485
Connections displayed (default: 10).
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| Topological Polar Surface Area | 105.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 654.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,7-dihydroxy-3-[6-hydroxy-2,4-dimethoxy-3-(3-methylbut-2-enyl)phenyl]chromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.5 |
| Molecular Formula | C22H22O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GYCKPTRFNFHGGO-UHFFFAOYSA-N |
| Fcsp3 | 0.2272727272727272 |
| Logs | -3.089 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.895 |
| Compound Name | 5,7-Dihydroxy-3-[6-hydroxy-2,4-dimethoxy-3-(3-methylbut-2-enyl)phenyl]chromen-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 | -4.750924062068966 |
| Inchi | InChI=1S/C22H22O7/c1-11(2)5-6-13-17(27-3)9-16(25)19(22(13)28-4)14-10-29-18-8-12(23)7-15(24)20(18)21(14)26/h5,7-10,23-25H,6H2,1-4H3 |
| Smiles | CC(=CCC1=C(C=C(C(=C1OC)C2=COC3=CC(=CC(=C3C2=O)O)O)O)OC)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Mitracarpus Scaber (Plant) Rel Props:Source_db:cmaup_ingredients