Coumestrin
PubChem CID: 74977392
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| Compound Synonyms | Coumestrin, Coumestan base + 2O, O-Hex, SCHEMBL17368093, CHEBI:182658, 9-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-[1]benzofuro[3,2-c]chromen-6-one, 9-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-[1]benzouro[3,2-c]chromen-6-one |
|---|---|
| Topological Polar Surface Area | 159.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 31.0 |
| Description | Constituent of Glycine max (soybean). Coumestrin is found in alfalfa, soy bean, and pulses. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 675.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P22309 |
| Iupac Name | 9-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-[1]benzofuro[3,2-c]chromen-6-one |
| Nih Violation | False |
| Class | Isoflavonoids |
| Xlogp | 1.0 |
| Superclass | Phenylpropanoids and polyketides |
| Is Pains | False |
| Subclass | Coumestans |
| Molecular Formula | C21H18O10 |
| Inchi Key | JSKGNHCHUPJTOQ-UHFFFAOYSA-N |
| Rotatable Bond Count | 3.0 |
| Synonyms | Coumestrin, Coumestrol 3-O-glucoside |
| Compound Name | Coumestrin |
| Kingdom | Organic compounds |
| Exact Mass | 430.09 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 430.09 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 430.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C21H18O10/c22-7-14-16(24)17(25)18(26)21(31-14)28-9-2-4-11-13(6-9)30-20(27)15-10-3-1-8(23)5-12(10)29-19(11)15/h1-6,14,16-18,21-26H,7H2 |
| Smiles | C1=CC2=C(C=C1O)OC3=C2C(=O)OC4=C3C=CC(=C4)OC5C(C(C(C(O5)CO)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Coumestans |
- 1. Outgoing r'ship
FOUND_INto/from Glycine Max (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Medicago Sativa (Plant) Rel Props:Source_db:fooddb_chem_all