Mammea B/AC
PubChem CID: 44546134
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| Compound Synonyms | Mammea B/AC, CHEMBL453875, CHEBI:174801, DTXSID101127876, 38537-84-7, 6-Butyryl-5,7-dihydroxy-8-isopentenyl-4-propylcoumarin, 6-butanoyl-5,7-dihydroxy-8-(3-methylbut-2-enyl)-4-propylchromen-2-one, 5,7-Dihydroxy-8-(3-methyl-2-buten-1-yl)-6-(1-oxobutyl)-4-propyl-2H-1-benzopyran-2-one, 5,7-Dihydroxy-8-(3-methyl-2-butenyl)-6-(1-oxobutyl)-4-propyl-2H-1-benzopyran-2-one, 9CI, 6-butanoyl-5,7-dihydroxy-8-(3-methylbut-2-en-1-yl)-4-propyl-2H-chromen-2-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCCC2C1 |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | CCCC=O)ccO)cCC=CC)C))))ccc6O))cCCC)))cc=O)o6 |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Coumarins and derivatives |
| Description | Constituent of Mammea americana (mamey) seeds. Mammea B/AC is found in fruits. |
| Scaffold Graph Node Level | OC1CCC2CCCCC2O1 |
| Classyfire Subclass | Hydroxycoumarins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 587.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-butanoyl-5,7-dihydroxy-8-(3-methylbut-2-enyl)-4-propylchromen-2-one |
| Class | Coumarins and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 5.1 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Hydroxycoumarins |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H26O5 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccccc2o1 |
| Inchi Key | HDHKEYMZRICGLG-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 7.0 |
| State | Solid |
| Synonyms | 5,7-Dihydroxy-8-(3-methyl-2-butenyl)-6-(1-oxobutyl)-4-propyl-2H-1-benzopyran-2-one, 9CI, 6-Butyryl-5,7-dihydroxy-8-isopentenyl-4-propylcoumarin, 5,7-Dihydroxy-8-(3-methyl-2-butenyl)-6-(1-oxobutyl)-4-propyl-2H-1-benzopyran-2-one, 9ci, mammea b/ac |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, c=O, cC(C)=O, cO, coc |
| Compound Name | Mammea B/AC |
| Kingdom | Organic compounds |
| Exact Mass | 358.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 358.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H26O5/c1-5-7-13-11-16(23)26-21-14(10-9-12(3)4)19(24)18(15(22)8-6-2)20(25)17(13)21/h9,11,24-25H,5-8,10H2,1-4H3 |
| Smiles | CCCC1=CC(=O)OC2=C1C(=C(C(=C2CC=C(C)C)O)C(=O)CCC)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | 7-hydroxycoumarins |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Mammea Americana (Plant) Rel Props:Reference:ISBN:9788185042084