5,7-Dihydroxy-8-(3-methylbut-2-enyl)-2-propan-2-ylchromen-4-one
PubChem CID: 145959800
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| Compound Synonyms | CHEMBL4164477 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 459.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,7-dihydroxy-8-(3-methylbut-2-enyl)-2-propan-2-ylchromen-4-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Is Pains | False |
| Molecular Formula | C17H20O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PWCDEWOTQGXECJ-UHFFFAOYSA-N |
| Fcsp3 | 0.3529411764705882 |
| Rotatable Bond Count | 3.0 |
| Compound Name | 5,7-Dihydroxy-8-(3-methylbut-2-enyl)-2-propan-2-ylchromen-4-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 288.136 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 288.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 288.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.087907552380952 |
| Inchi | InChI=1S/C17H20O4/c1-9(2)5-6-11-12(18)7-13(19)16-14(20)8-15(10(3)4)21-17(11)16/h5,7-8,10,18-19H,6H2,1-4H3 |
| Smiles | CC(C)C1=CC(=O)C2=C(C=C(C(=C2O1)CC=C(C)C)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Humulus Lupulus (Plant) Rel Props:Source_db:cmaup_ingredients