Cyclomammeisin
PubChem CID: 21592420
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| Compound Synonyms | CYCLOMAMMEISIN, 1,2-Dihydro-5-hydroxy-2-(1-hydroxy-1-methylethyl)-4-(3-methylbutyryl)-6-phenylfurano[2,3-h][1]benzopyran-8-one, mammea A/AA cyclo F, 30563-62-3, CHEMBL451992, CHEBI:175373, DTXSID901106232, LMPK12100013, 5-hydroxy-8-(2-hydroxypropan-2-yl)-6-(3-methylbutanoyl)-4-phenyl-8,9-dihydrouro[2,3-h]chromen-2-one, 8,9-Dihydro-5-hydroxy-8-(1-hydroxy-1-methylethyl)-6-(3-methyl-1-oxobutyl)-4-phenyl-2H-furo[2,3-h]-1-benzopyran-2-one, 8,9-Dihydro-5-hydroxy-8-(1-hydroxy-1-methylethyl)-6-(3-methyl-1-oxobutyl)-4-phenyl-2H-furo[2,3-h]-1-benzopyran-2-one, 9CI, 8,9-Dihydro-5-hydroxy-8-(1-hydroxy-1-methylethyl)-6-isovaleryl-4-phenyl-2H-furo[2,3-h]-1-benzopyran-2-one, 8CI, 8,9-dihydro-5-hydroxy-8-(2-hydroxypropan-2-yl)-6-(3-methylbutanoyl)-4-phenylfuro[2,3-h]chromen-2-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCCC2)C2CCC3CCCC3C2C1 |
| Np Classifier Class | Furocoumarins, Simple coumarins |
| Deep Smiles | CCCC=O)ccO)cccc=O)oc6cc%10OCC5)CO)C)C))))))))))cccccc6))))))))))))C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Neoflavonoids |
| Description | Constituent of Mammea americana (mamey). Cyclomammeisin is found in fruits and mammee apple. |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)C2CCC3OCCC3C2O1 |
| Classyfire Subclass | Prenylated neoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 734.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P22309 |
| Iupac Name | 5-hydroxy-8-(2-hydroxypropan-2-yl)-6-(3-methylbutanoyl)-4-phenyl-8,9-dihydrofuro[2,3-h]chromen-2-one |
| Class | Neoflavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.2 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Prenylated neoflavonoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H26O6 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)c2ccc3c(c2o1)CCO3 |
| Inchi Key | PTQKDRQFGLKODH-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 5.0 |
| State | Solid |
| Synonyms | 1,2-Dihydro-5-hydroxy-2-(1-hydroxy-1-methylethyl)-4-(3-methylbutyryl)-6-phenylfurano[2,3-h][1]benzopyran-8-one, 8,9-Dihydro-5-hydroxy-8-(1-hydroxy-1-methylethyl)-6-(3-methyl-1-oxobutyl)-4-phenyl-2H-furo[2,3-h]-1-benzopyran-2-one, 9CI, 8,9-Dihydro-5-hydroxy-8-(1-hydroxy-1-methylethyl)-6-isovaleryl-4-phenyl-2H-furo[2,3-h]-1-benzopyran-2-one, 8CI, Mammea A/AA cyclo F, 1,2-dihydro-5-Hydroxy-2-(1-hydroxy-1-methylethyl)-4-(3-methylbutyryl)-6-phenylfurano[2,3-H][1]benzopyran-8-one, 8,9-dihydro-5-Hydroxy-8-(1-hydroxy-1-methylethyl)-6-(3-methyl-1-oxobutyl)-4-phenyl-2H-furo[2,3-H]-1-benzopyran-2-one, 9ci, 8,9-dihydro-5-Hydroxy-8-(1-hydroxy-1-methylethyl)-6-isovaleryl-4-phenyl-2H-furo[2,3-H]-1-benzopyran-2-one, 8ci, Mammea a/aa cyclo F, cyclomammeisinn |
| Esol Class | Moderately soluble |
| Functional Groups | CO, c=O, cC(C)=O, cO, cOC, coc |
| Compound Name | Cyclomammeisin |
| Kingdom | Organic compounds |
| Exact Mass | 422.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 422.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 422.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C25H26O6/c1-13(2)10-17(26)21-22(28)20-15(14-8-6-5-7-9-14)12-19(27)31-23(20)16-11-18(25(3,4)29)30-24(16)21/h5-9,12-13,18,28-29H,10-11H2,1-4H3 |
| Smiles | CC(C)CC(=O)C1=C2C(=C3C(=C1O)C(=CC(=O)O3)C4=CC=CC=C4)CC(O2)C(C)(C)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Prenylated neoflavonoids |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Mammea Americana (Plant) Rel Props:Source_db:fooddb_chem_all