2-[3,4-Dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-6-(3-methylbut-2-enyl)chromen-4-one
PubChem CID: 162361454
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| Compound Synonyms | SCHEMBL24074909 |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 745.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-6-(3-methylbut-2-enyl)chromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.2 |
| Molecular Formula | C25H26O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VIVNYHHTGQMWKZ-UHFFFAOYSA-N |
| Fcsp3 | 0.24 |
| Logs | -3.169 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.017 |
| Compound Name | 2-[3,4-Dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-6-(3-methylbut-2-enyl)chromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 422.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 422.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 422.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.894392883870968 |
| Inchi | InChI=1S/C25H26O6/c1-13(2)5-7-15-9-16(10-20(28)24(15)29)21-12-19(27)23-22(31-21)11-18(26)17(25(23)30)8-6-14(3)4/h5-6,9-12,26,28-30H,7-8H2,1-4H3 |
| Smiles | CC(=CCC1=C(C(=CC(=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)CC=C(C)C)O)O)O)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