Mammea A/BB
PubChem CID: 11750116
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| Compound Synonyms | Mammea A/BB, 5,7-Dihydroxy-6-(3-methylbut-2-enyl)-8-(2-methylbutyryl)-4-phenylcoumarin, 6916-62-7, CHEMBL511832, SCHEMBL6907224, CHEBI:175252, DTXSID101318164, LMPK12100021, 5,7-Dihydroxy-6-(3-methyl-2-butenyl)-8-(2-methylbutyryl)-4-phenylcoumarin, 8CI, 5,7-dihydroxy-8-(2-methylbutanoyl)-6-(3-methylbut-2-enyl)-4-phenyl-2h-chromen-2-one, 5,7-dihydroxy-8-(2-methylbutanoyl)-6-(3-methylbut-2-enyl)-4-phenylchromen-2-one, 5,7-Dihydroxy-6-(3-methyl-2-butenyl)-8-(2-methyl-1-oxobutyl)-4-phenyl-2H-1-benzopyran-2-one, 9CI |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Description | Constituent of Mammea americana (mamey) seeds. Mammea A/BB is found in fruits and mammee apple. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 698.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,7-dihydroxy-8-(2-methylbutanoyl)-6-(3-methylbut-2-enyl)-4-phenylchromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.9 |
| Molecular Formula | C25H26O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZZRRSYITGMMRPP-UHFFFAOYSA-N |
| Fcsp3 | 0.28 |
| Logs | -4.344 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.669 |
| Synonyms | 5,7-Dihydroxy-6-(3-methyl-2-butenyl)-8-(2-methyl-1-oxobutyl)-4-phenyl-2H-1-benzopyran-2-one, 9CI, 5,7-Dihydroxy-6-(3-methyl-2-butenyl)-8-(2-methylbutyryl)-4-phenylcoumarin, 8CI, 5,7-Dihydroxy-6-(3-methylbut-2-enyl)-8-(2-methylbutyryl)-4-phenylcoumarin |
| Compound Name | Mammea A/BB |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 406.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 406.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 406.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.660030266666667 |
| Inchi | InChI=1S/C25H26O5/c1-5-15(4)22(27)21-24(29)17(12-11-14(2)3)23(28)20-18(13-19(26)30-25(20)21)16-9-7-6-8-10-16/h6-11,13,15,28-29H,5,12H2,1-4H3 |
| Smiles | CCC(C)C(=O)C1=C(C(=C(C2=C1OC(=O)C=C2C3=CC=CC=C3)O)CC=C(C)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mammea Americana (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Mesua Ferrea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all