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Mammea A/Ac

PubChem CID: 44546137

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Compound Synonyms MAMMEA A/AC, CHEMBL453876, C24H24O5, 6-butanoyl-5,7-dihydroxy-8-(3-methylbut-2-enyl)-4-phenylchromen-2-one, 5,7-dihydroxy-8-(3-methyl-2-butenyl)-6-(1-oxobutyl)-4-phenyl-2 h -1-benzopyran-2-one, 54947-82-9
Topological Polar Surface Area 83.8
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 29.0
Isotope Atom Count 0.0
Molecular Complexity 669.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 6-butanoyl-5,7-dihydroxy-8-(3-methylbut-2-enyl)-4-phenylchromen-2-one
Prediction Hob 1.0
Xlogp 5.4
Molecular Formula C24H24O5
Prediction Swissadme 0.0
Inchi Key NWWAVRDKPXDXSM-UHFFFAOYSA-N
Fcsp3 0.25
Logs -4.093
Rotatable Bond Count 6.0
Logd 3.684
Compound Name Mammea A/Ac
Prediction Hob Swissadme 0.0
Exact Mass 392.162
Formal Charge 0.0
Monoisotopic Mass 392.162
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 392.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Esol -5.227572062068966
Inchi InChI=1S/C24H24O5/c1-4-8-18(25)21-22(27)16(12-11-14(2)3)24-20(23(21)28)17(13-19(26)29-24)15-9-6-5-7-10-15/h5-7,9-11,13,27-28H,4,8,12H2,1-3H3
Smiles CCCC(=O)C1=C(C2=C(C(=C1O)CC=C(C)C)OC(=O)C=C2C3=CC=CC=C3)O
Nring 3.0
Defined Bond Stereocenter Count 0.0