2-Geranyl-4-isobutyrylphloroglucinol
PubChem CID: 10426888
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| Compound Synonyms | 2-Geranyl-4-isobutyrylphloroglucinol, 72008-03-8, CHEMBL524326, 1-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4,6-trihydroxyphenyl]-2-methylpropan-1-one, 1-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4,6-trihydroxy-phenyl]-2-methyl-propan-1-one, SCHEMBL24075568, BDBM50528359, AKOS025288288, CS-0149011, 1-[3-geranyl-2,4,6-trihydroxyphenyl]-2-methylpropan-1-one |
|---|---|
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 474.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a., P05979, P79208 |
| Iupac Name | 1-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4,6-trihydroxyphenyl]-2-methylpropan-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.9 |
| Molecular Formula | C20H28O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TXDNBNXWWCEVMG-NTEUORMPSA-N |
| Fcsp3 | 0.45 |
| Logs | -3.586 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.94 |
| Compound Name | 2-Geranyl-4-isobutyrylphloroglucinol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 332.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 332.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.353728 |
| Inchi | InChI=1S/C20H28O4/c1-12(2)7-6-8-14(5)9-10-15-16(21)11-17(22)18(20(15)24)19(23)13(3)4/h7,9,11,13,21-22,24H,6,8,10H2,1-5H3/b14-9+ |
| Smiles | CC(C)C(=O)C1=C(C=C(C(=C1O)C/C=C(\C)/CCC=C(C)C)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Jovis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Hypericum Styphelioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all