1-[5-[(3-Butanoyl-2,4-dihydroxy-6-methoxyphenyl)methyl]-2,4,6-trihydroxy-3-methylcyclohexa-1,4-dien-1-yl]butan-1-one
PubChem CID: 5317355
Connections displayed (default: 10).
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| Topological Polar Surface Area | 145.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 740.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[5-[(3-butanoyl-2,4-dihydroxy-6-methoxyphenyl)methyl]-2,4,6-trihydroxy-3-methylcyclohexa-1,4-dien-1-yl]butan-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.7 |
| Molecular Formula | C23H30O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LEWPQJOJVZPYHV-UHFFFAOYSA-N |
| Fcsp3 | 0.4782608695652174 |
| Logs | -0.892 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.539 |
| Compound Name | 1-[5-[(3-Butanoyl-2,4-dihydroxy-6-methoxyphenyl)methyl]-2,4,6-trihydroxy-3-methylcyclohexa-1,4-dien-1-yl]butan-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 434.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 434.194 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 434.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.777732806451613 |
| Inchi | InChI=1S/C23H30O8/c1-5-7-14(24)18-16(26)10-17(31-4)12(22(18)29)9-13-20(27)11(3)21(28)19(23(13)30)15(25)8-6-2/h10-11,23,26-30H,5-9H2,1-4H3 |
| Smiles | CCCC(=O)C1=C(C(C(=C(C1O)CC2=C(C=C(C(=C2O)C(=O)CCC)O)OC)O)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dryopteris Caucasica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dryopteris Chrysocoma (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Dryopteris Crassirhizoma (Plant) Rel Props:Source_db:cmaup_ingredients