5,7-dihydroxy-6-(3-methylbut-2-enyl)-8-(3-methylbutanoyl)-4-pentyl-2H-chromen-2-one
PubChem CID: 53318796
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| Compound Synonyms | CHEBI:69984, CHEMBL1689179, BDBM50483557, Q27138328, 5,7-dihydroxy-6-(3-methylbut-2-enyl)-8-(3-methylbutanoyl)-4-pentyl-2H-chromen-2-one |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 644.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q99814 |
| Iupac Name | 5,7-dihydroxy-8-(3-methylbutanoyl)-6-(3-methylbut-2-enyl)-4-pentylchromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 6.6 |
| Molecular Formula | C24H32O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WPWGYCSQNLHWAN-UHFFFAOYSA-N |
| Fcsp3 | 0.5 |
| Logs | -4.214 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.388 |
| Compound Name | 5,7-dihydroxy-6-(3-methylbut-2-enyl)-8-(3-methylbutanoyl)-4-pentyl-2H-chromen-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 400.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 400.225 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 400.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.701365413793104 |
| Inchi | InChI=1S/C24H32O5/c1-6-7-8-9-16-13-19(26)29-24-20(16)22(27)17(11-10-14(2)3)23(28)21(24)18(25)12-15(4)5/h10,13,15,27-28H,6-9,11-12H2,1-5H3 |
| Smiles | CCCCCC1=CC(=O)OC2=C1C(=C(C(=C2C(=O)CC(C)C)O)CC=C(C)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mammea Americana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all