Braylin
PubChem CID: 618370
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| Compound Synonyms | Braylin, 6054-10-0, 2H, 8H-Benzo[1,2-b, 6-methoxy-8,8-dimethylpyrano[2,3-f]chromen-2-one, CHEMBL529210, 6-Methoxy-8,8-dimethyl-2H,8H-pyrano[2,3-f]chromen-2-one, Brayelin, 2H-1-Benzopyran-6-acrylic acid, 5-hydroxy-8-methoxy-2,2-dimethyl-, delta-lactone, UOFNVZWWIXXTMZ-UHFFFAOYSA-N, GAA05410, HY-N2958, BDBM50008737, AKOS032948526, FS-8862, DA-51375, CS-0023592, 6-Methoxy-8,8-dimethyl-2H,8H-pyrano[2,3-f]chromen-2-one #, 2H,8H-Benzo[1,2-b:3,4-b']dipyran-2-one, 6-methoxy-8,8-dimethyl-, 2H-1-Benzopyran-6-acrylic acid, 5-hydroxy-8-methoxy-2,2-dimethyl-, -lactone |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 44.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCC3CCCCC3C2C1 |
| Np Classifier Class | Pyranocoumarins, Simple coumarins |
| Deep Smiles | COcccccc=O)oc6cc%10OCC)C)C=C6 |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Coumarins and derivatives |
| Description | Braylin is a member of the class of compounds known as angular pyranocoumarins. Angular pyranocoumarins are organic compounds containing a pyran (or a hydrogenated derivative) angularly fused to a coumarin moiety. Braylin is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Braylin can be found in lemon, mandarin orange (clementine, tangerine), and sweet orange, which makes braylin a potential biomarker for the consumption of these food products. |
| Scaffold Graph Node Level | OC1CCC2CCC3OCCCC3C2O1 |
| Classyfire Subclass | Pyranocoumarins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 437.0 |
| Database Name | fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q08499, n.a. |
| Iupac Name | 6-methoxy-8,8-dimethylpyrano[2,3-f]chromen-2-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H14O4 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccc3c(c2o1)C=CCO3 |
| Inchi Key | UOFNVZWWIXXTMZ-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 6-methoxyseselin, braylin |
| Esol Class | Soluble |
| Functional Groups | c=O, cC=CC, cOC, coc |
| Compound Name | Braylin |
| Exact Mass | 258.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 258.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 258.269 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H14O4/c1-15(2)7-6-10-13-9(4-5-12(16)18-13)8-11(17-3)14(10)19-15/h4-8H,1-3H3 |
| Smiles | CC1(C=CC2=C3C(=CC(=C2O1)OC)C=CC(=O)O3)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Limon (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Menyanthes Trifoliata (Plant) Rel Props:Reference:ISBN:9788172361150 - 5. Outgoing r'ship
FOUND_INto/from Toddalia Asiatica (Plant) Rel Props:Source_db:npass_chem_all