5,7,4'-Trihydroxy-3'-(3-methylbut-2-enyl)-3-methoxyflavone
PubChem CID: 52935997
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| Compound Synonyms | SCHEMBL1819618, CHEMBL3810225, 5,7,4'-trihydroxy-3'-(3-methylbut-2-enyl)-3-methoxyflavone |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 620.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,7-dihydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-3-methoxychromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C21H20O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RFPGFYAPDRVXAE-UHFFFAOYSA-N |
| Fcsp3 | 0.1904761904761904 |
| Logs | -3.345 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.143 |
| Compound Name | 5,7,4'-Trihydroxy-3'-(3-methylbut-2-enyl)-3-methoxyflavone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 368.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 368.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.938205518518519 |
| Inchi | InChI=1S/C21H20O6/c1-11(2)4-5-12-8-13(6-7-15(12)23)20-21(26-3)19(25)18-16(24)9-14(22)10-17(18)27-20/h4,6-10,22-24H,5H2,1-3H3 |
| Smiles | CC(=CCC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC)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