4-[(3-Butanoyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-2,2-dimethyl-6-propanoylcyclohexane-1,3,5-trione
PubChem CID: 16046161
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL213433, BDBM50191684 |
|---|---|
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 770.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[(3-butanoyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-2,2-dimethyl-6-propanoylcyclohexane-1,3,5-trione |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C23H28O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YEVLHTFPUACDLE-UHFFFAOYSA-N |
| Fcsp3 | 0.5217391304347826 |
| Logs | -1.934 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.273 |
| Compound Name | 4-[(3-Butanoyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-2,2-dimethyl-6-propanoylcyclohexane-1,3,5-trione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 432.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 432.178 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 432.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.432733606451614 |
| Inchi | InChI=1S/C23H28O8/c1-6-8-14(25)15-18(27)10(3)17(26)11(19(15)28)9-12-20(29)16(13(24)7-2)22(31)23(4,5)21(12)30/h12,16,26-28H,6-9H2,1-5H3 |
| Smiles | CCCC(=O)C1=C(C(=C(C(=C1O)CC2C(=O)C(C(=O)C(C2=O)(C)C)C(=O)CC)O)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dryopteris Crassirhizoma (Plant) Rel Props:Source_db:cmaup_ingredients