Mammea A/BA
PubChem CID: 5748555
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| Compound Synonyms | Mammea A/BA, 5224-54-4, isomammeisin, CHEMBL511810, CHEBI:69992, 2H-1-Benzopyran-2-one, 5,7-dihydroxy-6-(3-methyl-2-butenyl)-8-(3-methyl-1-oxobutyl)-4-phenyl-, 5,7-Dihydroxy-6-(3-methylbut-2-enyl)-8-(3-methylbutyryl)-4-phenylcoumarin, 5,7-Dihydroxy-6-(3-methyl-2-butenyl)-8-(3-methyl-1-oxobutyl)-4-phenyl-2H-1-benzopyran-2-one, 5,7-Dihydroxy-6-(3-methyl-2-butenyl)-8-(3-methylbutyryl)-4-phenyl-2H-1-benzopyran-2-one, KBio2_004924, Spectrum_001847, SpecPlus_000404, Spectrum3_001024, Spectrum4_001154, 5,7-dihydroxy-8-(3-methylbutanoyl)-6-(3-methylbut-2-enyl)-4-phenylchromen-2-one, BSPBio_002807, KBioGR_001727, KBioSS_002359, DivK1c_006500, SCHEMBL6914103, KBio1_001444, KBio2_002356, KBio2_007492, KBio3_002027, DTXSID80200283, BDBM50330762, LMPK12100020, NCGC00178459-01, DA-70159, CS-0530444, BRD-K92138166-001-01-0, Q27138336, 5,7-Dihydroxy-8-isovaleryl-6-(3-methyl-2-butenyl)-4-phenylcoumarin, 8CI, 5,7-dihydroxy-6-(3-methylbut-2-enyl)-8-(3-methylbutanoyl)-4-phenyl-2H-chromen-2-one, 5,7-dihydroxy-8-(3-methylbutanoyl)-6-(3-methylbut-2-enyl)-4-phenyl-2h-chromen-2-one, 5,7-Dihydroxy-6-(3-methyl-2-butenyl)-8-(3-methyl-1-oxobutyl)-4-phenyl-2H-1-benzopyran-2-one, 9CI |
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| 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/BA is found in fruits and mammee apple. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 696.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | O42275, Q99814 |
| Iupac Name | 5,7-dihydroxy-8-(3-methylbutanoyl)-6-(3-methylbut-2-enyl)-4-phenylchromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.8 |
| Molecular Formula | C25H26O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SBHOAZQBEGVQLJ-UHFFFAOYSA-N |
| Fcsp3 | 0.28 |
| Logs | -4.264 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.84 |
| Synonyms | 5,7-Dihydroxy-6-(3-methyl-2-butenyl)-8-(3-methyl-1-oxobutyl)-4-phenyl-2H-1-benzopyran-2-one, 9CI, 5,7-Dihydroxy-6-(3-methylbut-2-enyl)-8-(3-methylbutyryl)-4-phenylcoumarin, 5,7-Dihydroxy-8-isovaleryl-6-(3-methyl-2-butenyl)-4-phenylcoumarin, 8CI |
| Compound Name | Mammea A/BA |
| 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 | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.578130266666667 |
| Inchi | InChI=1S/C25H26O5/c1-14(2)10-11-17-23(28)21-18(16-8-6-5-7-9-16)13-20(27)30-25(21)22(24(17)29)19(26)12-15(3)4/h5-10,13,15,28-29H,11-12H2,1-4H3 |
| Smiles | CC(C)CC(=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 Elegans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all