4-[(5-Acetyl-2,6-dihydroxy-3,3-dimethyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-5-hydroxy-6-(1-hydroxybutylidene)cyclohex-4-ene-1,3-dione
PubChem CID: 162883920
Connections displayed (default: 10).
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| Topological Polar Surface Area | 149.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 953.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[(5-acetyl-2,6-dihydroxy-3,3-dimethyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-5-hydroxy-6-(1-hydroxybutylidene)cyclohex-4-ene-1,3-dione |
| Prediction Hob | 1.0 |
| Target Id | NPT865 |
| Xlogp | 1.9 |
| Molecular Formula | C21H24O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZORJTNQLVJLMHE-UHFFFAOYSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -1.887 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.372 |
| Compound Name | 4-[(5-Acetyl-2,6-dihydroxy-3,3-dimethyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-5-hydroxy-6-(1-hydroxybutylidene)cyclohex-4-ene-1,3-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 404.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 404.147 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 404.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.375173000000001 |
| Inchi | InChI=1S/C21H24O8/c1-5-6-12(23)16-14(25)8-13(24)10(17(16)26)7-11-18(27)15(9(2)22)20(29)21(3,4)19(11)28/h23,26-28H,5-8H2,1-4H3 |
| Smiles | CCCC(=C1C(=O)CC(=O)C(=C1O)CC2=C(C(C(=O)C(=C2O)C(=O)C)(C)C)O)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