3',4,4'-Trihydroxypulvinone
PubChem CID: 131751048
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| Compound Synonyms | 3',4,4'-Trihydroxypulvinone, CHEMBL4169066, CHEBI:174244, alpha-((2-(Dibutylamino)ethoxy)methyl)-Benzyl alcohol, (5Z)-5-[(3,4-dihydroxyphenyl)methylene]-4-hydroxy-3-(4-hydroxyphenyl)furan-2-one, (5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-4-hydroxy-3-(4-hydroxyphenyl)uran-2-one, 5-[(3,4-Dihydroxyphenyl)methylene]-4-hydroxy-3-(4-hydroxyphenyl)-2(5H)-furanone, 9CI |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 529.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-4-hydroxy-3-(4-hydroxyphenyl)furan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C17H12O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZGCIQJGTALTNIG-ZSOIEALJSA-N |
| Fcsp3 | 0.0 |
| Logs | -3.679 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.691 |
| Compound Name | 3',4,4'-Trihydroxypulvinone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 312.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 312.063 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 312.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.466604356521739 |
| Inchi | InChI=1S/C17H12O6/c18-11-4-2-10(3-5-11)15-16(21)14(23-17(15)22)8-9-1-6-12(19)13(20)7-9/h1-8,18-21H/b14-8- |
| Smiles | C1=CC(=CC=C1C2=C(/C(=C/C3=CC(=C(C=C3)O)O)/OC2=O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Corydalis Montana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Derris Amazonica (Plant) Rel Props:Source_db:cmaup_ingredients