4-[[3-Benzoyl-2,6-dihydroxy-4-(3-methylbut-2-enoxy)phenyl]methyl]-3,5-dihydroxy-6,6-dimethyl-2-(2-methylbutanoyl)cyclohexa-2,4-dien-1-one
PubChem CID: 145992387
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| Compound Synonyms | CHEMBL4284825 |
|---|---|
| Topological Polar Surface Area | 141.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[[3-benzoyl-2,6-dihydroxy-4-(3-methylbut-2-enoxy)phenyl]methyl]-3,5-dihydroxy-6,6-dimethyl-2-(2-methylbutanoyl)cyclohexa-2,4-dien-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.7 |
| Molecular Formula | C32H36O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NKOPAXRGZRGIIS-UHFFFAOYSA-N |
| Fcsp3 | 0.34375 |
| Logs | -2.469 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.155 |
| Compound Name | 4-[[3-Benzoyl-2,6-dihydroxy-4-(3-methylbut-2-enoxy)phenyl]methyl]-3,5-dihydroxy-6,6-dimethyl-2-(2-methylbutanoyl)cyclohexa-2,4-dien-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 548.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 548.241 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 548.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.295418400000003 |
| Inchi | InChI=1S/C32H36O8/c1-7-18(4)26(34)25-29(37)21(30(38)32(5,6)31(25)39)15-20-22(33)16-23(40-14-13-17(2)3)24(28(20)36)27(35)19-11-9-8-10-12-19/h8-13,16,18,33,36-38H,7,14-15H2,1-6H3 |
| Smiles | CCC(C)C(=O)C1=C(C(=C(C(C1=O)(C)C)O)CC2=C(C(=C(C=C2O)OCC=C(C)C)C(=O)C3=CC=CC=C3)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients