6-Butanoyl-5,7-dihydroxy-8-(2-hydroxy-3-methylbut-3-enyl)-4-phenylchromen-2-one
PubChem CID: 5320883
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| Topological Polar Surface Area | 104.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 692.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-butanoyl-5,7-dihydroxy-8-(2-hydroxy-3-methylbut-3-enyl)-4-phenylchromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.3 |
| Molecular Formula | C24H24O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FFAHYNUSDBSEHW-UHFFFAOYSA-N |
| Fcsp3 | 0.25 |
| Logs | -3.964 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.06 |
| Compound Name | 6-Butanoyl-5,7-dihydroxy-8-(2-hydroxy-3-methylbut-3-enyl)-4-phenylchromen-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 408.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 408.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 408.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.585656666666668 |
| Inchi | InChI=1S/C24H24O6/c1-4-8-17(25)21-22(28)16(11-18(26)13(2)3)24-20(23(21)29)15(12-19(27)30-24)14-9-6-5-7-10-14/h5-7,9-10,12,18,26,28-29H,2,4,8,11H2,1,3H3 |
| Smiles | CCCC(=O)C1=C(C2=C(C(=C1O)CC(C(=C)C)O)OC(=O)C=C2C3=CC=CC=C3)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mesua Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients