(3R)-3,5,7-trihydroxy-3-(5-hydroxy-2,2-dimethylchromen-8-yl)-6-(3-methylbut-2-enyl)-2H-chromen-4-one
PubChem CID: 156013442
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| Compound Synonyms | CHEMBL4639637, BDBM50539732 |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 785.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3R)-3,5,7-trihydroxy-3-(5-hydroxy-2,2-dimethylchromen-8-yl)-6-(3-methylbut-2-enyl)-2H-chromen-4-one |
| Prediction Hob | 1.0 |
| Target Id | NPT178 |
| Xlogp | 4.6 |
| Molecular Formula | C25H26O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZDDBDEAAFLMOBT-VWLOTQADSA-N |
| Fcsp3 | 0.32 |
| Logs | -3.175 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.676 |
| Compound Name | (3R)-3,5,7-trihydroxy-3-(5-hydroxy-2,2-dimethylchromen-8-yl)-6-(3-methylbut-2-enyl)-2H-chromen-4-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 438.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 438.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 438.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.561251200000001 |
| Inchi | InChI=1S/C25H26O7/c1-13(2)5-6-14-18(27)11-19-20(21(14)28)23(29)25(30,12-31-19)16-7-8-17(26)15-9-10-24(3,4)32-22(15)16/h5,7-11,26-28,30H,6,12H2,1-4H3/t25-/m0/s1 |
| Smiles | CC(=CCC1=C(C2=C(C=C1O)OC[C@@](C2=O)(C3=C4C(=C(C=C3)O)C=CC(O4)(C)C)O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients