4-Butan-2-yl-5,7-dihydroxy-8-(4-hydroxy-3-methylbutanoyl)-6-(3-methylbut-2-enyl)chromen-2-one
PubChem CID: 10092512
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| Compound Synonyms | CHEMBL461817 |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 662.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-butan-2-yl-5,7-dihydroxy-8-(4-hydroxy-3-methylbutanoyl)-6-(3-methylbut-2-enyl)chromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.6 |
| Molecular Formula | C23H30O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZLUSGBMZNWJLHJ-UHFFFAOYSA-N |
| Fcsp3 | 0.4782608695652174 |
| Logs | -3.937 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.043 |
| Compound Name | 4-Butan-2-yl-5,7-dihydroxy-8-(4-hydroxy-3-methylbutanoyl)-6-(3-methylbut-2-enyl)chromen-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 402.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 402.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 402.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.538491813793104 |
| Inchi | InChI=1S/C23H30O6/c1-6-14(5)16-10-18(26)29-23-19(16)21(27)15(8-7-12(2)3)22(28)20(23)17(25)9-13(4)11-24/h7,10,13-14,24,27-28H,6,8-9,11H2,1-5H3 |
| Smiles | CCC(C)C1=CC(=O)OC2=C1C(=C(C(=C2C(=O)CC(C)CO)O)CC=C(C)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kielmeyera Albopunctata (Plant) Rel Props:Source_db:cmaup_ingredients