3,5-Dihydroxy-6,6-dimethyl-2-(2-methylbutanoyl)-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: 145981440
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| Compound Synonyms | CHEMBL4279442, BDBM50465353 |
|---|---|
| Topological Polar Surface Area | 173.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1180.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,5-dihydroxy-6,6-dimethyl-2-(2-methylbutanoyl)-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 | 7.0 |
| Molecular Formula | C34H46O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BQFVSWLYCVCWHL-UHFFFAOYSA-N |
| Fcsp3 | 0.5 |
| Logs | -1.904 |
| Rotatable Bond Count | 13.0 |
| Logd | 1.057 |
| Compound Name | 3,5-Dihydroxy-6,6-dimethyl-2-(2-methylbutanoyl)-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 | 598.314 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 598.314 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 598.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.4720004139534915 |
| Inchi | InChI=1S/C34H46O9/c1-10-18(6)27(37)25-31(41)22(32(42)34(8,9)33(25)43)14-20-28(38)21(15-23(35)19(7)13-11-12-16(2)3)30(40)24(29(20)39)26(36)17(4)5/h12,17-18,23,35,38-42H,7,10-11,13-15H2,1-6,8-9H3 |
| Smiles | CCC(C)C(=O)C1=C(C(=C(C(C1=O)(C)C)O)CC2=C(C(=C(C(=C2O)C(=O)C(C)C)O)CC(C(=C)CCC=C(C)C)O)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