(3R)-3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-3,5,7-trihydroxy-6-(3-methylbut-2-enyl)-2H-chromen-4-one
PubChem CID: 156014187
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| Compound Synonyms | CHEMBL4635173 |
|---|---|
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 739.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3R)-3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-3,5,7-trihydroxy-6-(3-methylbut-2-enyl)-2H-chromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.3 |
| Molecular Formula | C25H28O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JXWGESPFJVNPCE-VWLOTQADSA-N |
| Fcsp3 | 0.32 |
| Logs | -3.381 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.702 |
| Compound Name | (3R)-3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-3,5,7-trihydroxy-6-(3-methylbut-2-enyl)-2H-chromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 440.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 440.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 440.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.8512504000000005 |
| Inchi | InChI=1S/C25H28O7/c1-13(2)5-7-15-18(26)10-9-17(22(15)28)25(31)12-32-20-11-19(27)16(8-6-14(3)4)23(29)21(20)24(25)30/h5-6,9-11,26-29,31H,7-8,12H2,1-4H3/t25-/m0/s1 |
| Smiles | CC(=CCC1=C(C=CC(=C1O)[C@]2(COC3=C(C2=O)C(=C(C(=C3)O)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