Mahaleboside
PubChem CID: 131751353
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| Compound Synonyms | Mahaleboside, CHEBI:175126, 5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 126.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2C(CCCC2CC2CCCCC2)C1 |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | OCCOCOcccccc6ccc=O)o6)))))))))))CCC6O))O))O |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Coumarins and derivatives |
| Description | Constituent of Prunus mahaleb (mahaleb cherry). Mahaleboside is found in fruits. |
| Scaffold Graph Node Level | OC1CCC2C(CCCC2OC2CCCCO2)O1 |
| Classyfire Subclass | Coumarin glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 466.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P22309 |
| Iupac Name | 5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one |
| Class | Coumarins and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -0.3 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Coumarin glycosides |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H16O8 |
| Scaffold Graph Node Bond Level | O=c1ccc2c(OC3CCCCO3)cccc2o1 |
| Inchi Key | UMXDJWMIEHQSHF-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Synonyms | Mahaleboside, mahaleboside |
| Esol Class | Very soluble |
| Functional Groups | CO, c=O, cOC(C)OC, coc |
| Compound Name | Mahaleboside |
| Kingdom | Organic compounds |
| Exact Mass | 324.085 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 324.085 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 324.28 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H16O8/c16-6-10-12(18)13(19)14(20)15(23-10)22-9-3-1-2-8-7(9)4-5-11(17)21-8/h1-5,10,12-16,18-20H,6H2 |
| Smiles | C1=CC2=C(C=CC(=O)O2)C(=C1)OC3C(C(C(C(O3)CO)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Coumarin glycosides |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Prunus Mahaleb (Plant) Rel Props:Reference:ISBN:9788185042053