5,7-Dihydroxy-8-(2-hydroxy-3-methylbut-3-enyl)-6-(2-methylbutanoyl)-4-phenylchromen-2-one
PubChem CID: 10047855
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| Compound Synonyms | CHEMBL5290734 |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 722.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,7-dihydroxy-8-(2-hydroxy-3-methylbut-3-enyl)-6-(2-methylbutanoyl)-4-phenylchromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.9 |
| Molecular Formula | C25H26O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZJEGMYRKQKKGKH-UHFFFAOYSA-N |
| Fcsp3 | 0.28 |
| Logs | -4.057 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.068 |
| Compound Name | 5,7-Dihydroxy-8-(2-hydroxy-3-methylbut-3-enyl)-6-(2-methylbutanoyl)-4-phenylchromen-2-one |
| Prediction Hob Swissadme | 1.0 |
| 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 | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.018992883870969 |
| Inchi | InChI=1S/C25H26O6/c1-5-14(4)22(28)21-23(29)17(11-18(26)13(2)3)25-20(24(21)30)16(12-19(27)31-25)15-9-7-6-8-10-15/h6-10,12,14,18,26,29-30H,2,5,11H2,1,3-4H3 |
| Smiles | CCC(C)C(=O)C1=C(C2=C(C(=C1O)CC(C(=C)C)O)OC(=O)C=C2C3=CC=CC=C3)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Calophyllum Dispar (Plant) Rel Props:Source_db:cmaup_ingredients