Methylene-Bis-Methylphlorobutyrophenone
PubChem CID: 16046225
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| Compound Synonyms | methylene-bis-methylphlorobutyrophenone, CHEMBL213124, 1-(3-((3-butanoyl-2,4,6-trihydroxy-5-methylphenyl)methyl)-2,4,6-trihydroxy-5-methylphenyl)butan-1-one, 1-[3-[(3-butanoyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-2,4,6-trihydroxy-5-methylphenyl]butan-1-one, 1-{3-[(3-butanoyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-2,4,6-trihydroxy-5-methylphenyl}butan-1-one, BDBM50191686 |
|---|---|
| Topological Polar Surface Area | 156.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 573.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P49327 |
| Iupac Name | 1-[3-[(3-butanoyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-2,4,6-trihydroxy-5-methylphenyl]butan-1-one |
| Prediction Hob | 1.0 |
| Target Id | NPT865 |
| Xlogp | 4.6 |
| Molecular Formula | C23H28O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JBOIEATWPCRELN-UHFFFAOYSA-N |
| Fcsp3 | 0.391304347826087 |
| Logs | -3.507 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.84 |
| Compound Name | Methylene-Bis-Methylphlorobutyrophenone |
| 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 | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.158859412903225 |
| Inchi | InChI=1S/C23H28O8/c1-5-7-14(24)16-20(28)10(3)18(26)12(22(16)30)9-13-19(27)11(4)21(29)17(23(13)31)15(25)8-6-2/h26-31H,5-9H2,1-4H3 |
| Smiles | CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(=C(C(=C2O)C)O)C(=O)CCC)O)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;npass_chem_all