(4aS,9bS)-1,7,9b-trihydroxy-4a,9-dimethoxy-6-(3-methylbutanoyl)-2-(2-methylpropanoyl)-4H-dibenzofuran-3-one
PubChem CID: 155550448
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| Compound Synonyms | CHEMBL4566000 |
|---|---|
| Topological Polar Surface Area | 140.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 831.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4aS,9bS)-1,7,9b-trihydroxy-4a,9-dimethoxy-6-(3-methylbutanoyl)-2-(2-methylpropanoyl)-4H-dibenzofuran-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C23H28O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZUHACDKSEGOKGH-GOTSBHOMSA-N |
| Fcsp3 | 0.5217391304347826 |
| Logs | -3.072 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.3 |
| Compound Name | (4aS,9bS)-1,7,9b-trihydroxy-4a,9-dimethoxy-6-(3-methylbutanoyl)-2-(2-methylpropanoyl)-4H-dibenzofuran-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 448.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 448.173 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 448.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.847051600000001 |
| Inchi | InChI=1S/C23H28O9/c1-10(2)7-12(24)16-13(25)8-15(30-5)18-20(16)32-22(31-6)9-14(26)17(19(27)11(3)4)21(28)23(18,22)29/h8,10-11,25,28-29H,7,9H2,1-6H3/t22-,23-/m0/s1 |
| Smiles | CC(C)CC(=O)C1=C2C(=C(C=C1O)OC)[C@@]3(C(=C(C(=O)C[C@@]3(O2)OC)C(=O)C(C)C)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Callistemon Viminalis (Plant) Rel Props:Source_db:cmaup_ingredients