3,5-Dihydroxy-6,6-dimethyl-2-(2-methylpropanoyl)-4-[[2,4,6-trihydroxy-3-(2-hydroxy-7-methyl-3-methylideneoct-6-enyl)-5-(2-methylpropanoyl)phenyl]methyl]cyclohexa-2,4-dien-1-one
PubChem CID: 145992478
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| Compound Synonyms | CHEMBL4287362 |
|---|---|
| Topological Polar Surface Area | 173.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1170.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,5-dihydroxy-6,6-dimethyl-2-(2-methylpropanoyl)-4-[[2,4,6-trihydroxy-3-(2-hydroxy-7-methyl-3-methylideneoct-6-enyl)-5-(2-methylpropanoyl)phenyl]methyl]cyclohexa-2,4-dien-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.6 |
| Molecular Formula | C33H44O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GFSVUWHRGHWSEC-UHFFFAOYSA-N |
| Fcsp3 | 0.4848484848484848 |
| Logs | -1.948 |
| Rotatable Bond Count | 12.0 |
| Logd | 1.052 |
| Compound Name | 3,5-Dihydroxy-6,6-dimethyl-2-(2-methylpropanoyl)-4-[[2,4,6-trihydroxy-3-(2-hydroxy-7-methyl-3-methylideneoct-6-enyl)-5-(2-methylpropanoyl)phenyl]methyl]cyclohexa-2,4-dien-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 584.299 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 584.299 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 584.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.232991485714289 |
| Inchi | InChI=1S/C33H44O9/c1-15(2)11-10-12-18(7)22(34)14-20-27(37)19(28(38)23(29(20)39)25(35)16(3)4)13-21-30(40)24(26(36)17(5)6)32(42)33(8,9)31(21)41/h11,16-17,22,34,37-41H,7,10,12-14H2,1-6,8-9H3 |
| Smiles | CC(C)C(=O)C1=C(C(=C(C(=C1O)CC(C(=C)CCC=C(C)C)O)O)CC2=C(C(C(=O)C(=C2O)C(=O)C(C)C)(C)C)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients