5,7-Dihydroxy-8-(3-methyl-2-buten-1-yl)-6-(2-methyl-1-oxobutyl)-4-propyl-2H-1-benzopyran-2-one
PubChem CID: 71436830
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| Compound Synonyms | Mammea B/AB, 30390-12-6, 5,7-Dihydroxy-8-(3-methyl-2-buten-1-yl)-6-(2-methyl-1-oxobutyl)-4-propyl-2H-1-benzopyran-2-one, MAB 2, CHEBI:174950, DTXSID301118112, 5,7-dihydroxy-6-(2-methylbutanoyl)-8-(3-methylbut-2-enyl)-4-propylchromen-2-one, 5,7-Dihydroxy-8-(3-methyl-2-butenyl)-6-(2-methylbutryl)-4-propylcoumarin, 8CI, 5,7-Dihydroxy-8-(3-methyl-2-butenyl)-6-(2-methyl-1-oxobutyl)-4-propyl-2H-1-benzopyran-2-one, 9CI |
|---|---|
| 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 | CCCccc=O)occ6cO)cC=O)CCC))C)))cc6CC=CC)C)))))O |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Coumarins and derivatives |
| Description | Constituent of Mammea americana (mamey) seeds. Mammea B/AB is found in fruits and mammee apple. |
| Scaffold Graph Node Level | OC1CCC2CCCCC2O1 |
| Classyfire Subclass | Hydroxycoumarins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 616.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P22309 |
| Iupac Name | 5,7-dihydroxy-6-(2-methylbutanoyl)-8-(3-methylbut-2-enyl)-4-propylchromen-2-one |
| Class | Coumarins and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 5.6 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Hydroxycoumarins |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H28O5 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccccc2o1 |
| Inchi Key | PQMOXTJVIYEOQL-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 7.0 |
| State | Solid |
| Synonyms | 5,7-Dihydroxy-8-(3-methyl-2-butenyl)-6-(2-methyl-1-oxobutyl)-4-propyl-2H-1-benzopyran-2-one, 9CI, 5,7-Dihydroxy-8-(3-methyl-2-butenyl)-6-(2-methylbutryl)-4-propylcoumarin, 8CI, 5,7-Dihydroxy-8-(3-methylbut-2-enyl)-6-(2-methylbutyryl)-4-phenylcoumarin, MAB 2, 5,7-Dihydroxy-8-(3-methyl-2-butenyl)-6-(2-methyl-1-oxobutyl)-4-propyl-2H-1-benzopyran-2-one, 9ci, 5,7-Dihydroxy-8-(3-methyl-2-butenyl)-6-(2-methylbutryl)-4-propylcoumarin, 8ci, mammea b/ab |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, c=O, cC(C)=O, cO, coc |
| Compound Name | 5,7-Dihydroxy-8-(3-methyl-2-buten-1-yl)-6-(2-methyl-1-oxobutyl)-4-propyl-2H-1-benzopyran-2-one |
| Kingdom | Organic compounds |
| Exact Mass | 372.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 372.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 372.5 |
| 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/C22H28O5/c1-6-8-14-11-16(23)27-22-15(10-9-12(3)4)20(25)18(21(26)17(14)22)19(24)13(5)7-2/h9,11,13,25-26H,6-8,10H2,1-5H3 |
| Smiles | CCCC1=CC(=O)OC2=C1C(=C(C(=C2CC=C(C)C)O)C(=O)C(C)CC)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:Source_db:fooddb_chem_all