6-ethyl-4-hydroxy-5-methyl-3-[[2,4,6-trihydroxy-3-[(2S)-2-methylbutanoyl]-5-(3-methylbut-2-enyl)phenyl]methyl]pyran-2-one
PubChem CID: 118723639
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| Compound Synonyms | CHEMBL3359528 |
|---|---|
| Topological Polar Surface Area | 124.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 818.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 6-ethyl-4-hydroxy-5-methyl-3-[[2,4,6-trihydroxy-3-[(2S)-2-methylbutanoyl]-5-(3-methylbut-2-enyl)phenyl]methyl]pyran-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.3 |
| Molecular Formula | C25H32O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DLHQNTDXVXYMRV-ZDUSSCGKSA-N |
| Fcsp3 | 0.44 |
| Logs | -4.152 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.454 |
| Compound Name | 6-ethyl-4-hydroxy-5-methyl-3-[[2,4,6-trihydroxy-3-[(2S)-2-methylbutanoyl]-5-(3-methylbut-2-enyl)phenyl]methyl]pyran-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 444.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 444.215 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 444.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.9978488 |
| Inchi | InChI=1S/C25H32O7/c1-7-13(5)20(26)19-23(29)15(10-9-12(3)4)22(28)16(24(19)30)11-17-21(27)14(6)18(8-2)32-25(17)31/h9,13,27-30H,7-8,10-11H2,1-6H3/t13-/m0/s1 |
| Smiles | CCC1=C(C(=C(C(=O)O1)CC2=C(C(=C(C(=C2O)CC=C(C)C)O)C(=O)[C@@H](C)CC)O)O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Achyrocline Satureioides (Plant) Rel Props:Source_db:cmaup_ingredients