5,7-Dihydroxy-8-(2-hydroxy-3-methylbut-3-enyl)-6-(2-methylbutanoyl)-4-propylchromen-2-one
PubChem CID: 10045800
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| Compound Synonyms | CHEMBL5277636 |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 639.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,7-dihydroxy-8-(2-hydroxy-3-methylbut-3-enyl)-6-(2-methylbutanoyl)-4-propylchromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.6 |
| Molecular Formula | C22H28O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LMOOLBWPPNMVJY-UHFFFAOYSA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -3.917 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.948 |
| Compound Name | 5,7-Dihydroxy-8-(2-hydroxy-3-methylbut-3-enyl)-6-(2-methylbutanoyl)-4-propylchromen-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 388.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 388.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 388.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.448037714285714 |
| Inchi | InChI=1S/C22H28O6/c1-6-8-13-9-16(24)28-22-14(10-15(23)11(3)4)20(26)18(21(27)17(13)22)19(25)12(5)7-2/h9,12,15,23,26-27H,3,6-8,10H2,1-2,4-5H3 |
| Smiles | CCCC1=CC(=O)OC2=C1C(=C(C(=C2CC(C(=C)C)O)O)C(=O)C(C)CC)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Calophyllum Dispar (Plant) Rel Props:Source_db:cmaup_ingredients