Isowighteone Hydrate
PubChem CID: 56676507
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| Compound Synonyms | Isowighteone hydrate, CHEBI:69750, CHEMBL1812593, 5,7-dihydroxy-3-(4-hydroxy-3-(3-methylbut-2-enyl)phenyl)chromen-4-one, hydrate, 5,7-dihydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]chromen-4-one, hydrate, Q27138092 |
|---|---|
| Topological Polar Surface Area | 88.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 562.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q965D5 |
| Iupac Name | 5,7-dihydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]chromen-4-one, hydrate |
| Prediction Hob | 1.0 |
| Molecular Formula | C20H20O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WFALQMZTKNBBMO-UHFFFAOYSA-N |
| Fcsp3 | 0.15 |
| Logs | -3.175 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.011 |
| Compound Name | Isowighteone Hydrate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 356.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 356.4 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.404803415384616 |
| Inchi | InChI=1S/C20H18O5.H2O/c1-11(2)3-4-13-7-12(5-6-16(13)22)15-10-25-18-9-14(21)8-17(23)19(18)20(15)24, /h3,5-10,21-23H,4H2,1-2H3, 1H2 |
| Smiles | CC(=CCC1=C(C=CC(=C1)C2=COC3=CC(=CC(=C3C2=O)O)O)O)C.O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ficus Mucuso (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all