9-O-Methylcoumestrol
PubChem CID: 5319565
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 9-O-Methylcoumestrol, 4'-O-Methylcoumestrol, 1690-62-6, 3-Hydroxy-9-methoxycoumestan, 4'-Methoxycoumestrol, 3-hydroxy-9-methoxy-[1]benzofuro[3,2-c]chromen-6-one, Coumestrol-9-methyl ether, QE7972P9NE, 6H-Benzofuro(3,2-c)(1)benzopyran-6-one, 3-hydroxy-9-methoxy-, 6H-Benzofuro[3,2-c][1]benzopyran-6-one, 3-hydroxy-9-methoxy-, UNII-QE7972P9NE, 12-O-Methylcoumestrol, 9-METHOXYCOUMESTROL, SCHEMBL4778019, DTXSID80168637, CHEBI:174679, LMPK12090019, AKOS028111785, XC161681, CS-0137952, Q27287215, 3-hydroxy-9-methoxy-[1]benzouro[3,2-c]chromen-6-one, 3-BENZOFURANCARBOXYLIC ACID, 2-(2,4-DIHYDROXYPHENYL)-6-METHOXY-, .DELTA.-LACTONE, 9-O-Methylcoumestrol, 4'-O-Methylcoumestrol, 12-O-Methylcoumestrol, 9-Methoxycoumestan |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 68.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCCC2C2CC3CCCCC3C12 |
| Np Classifier Class | Coumestan |
| Deep Smiles | COcccccc6)occ5c=O)occ6cccc6)O |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Isoflavonoids |
| Description | Isolated from Cicer arietinum (chickpea), Myroxylon balsamum (Tolu balsam), Pisum sativum (pea) and Trifolium pratense (red clover). 9-O-Methylcoumestrol is found in many foods, some of which are chickpea, common pea, green vegetables, and herbs and spices. |
| Scaffold Graph Node Level | OC1OC2CCCCC2C2OC3CCCCC3C12 |
| Classyfire Subclass | Coumestans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 425.0 |
| Database Name | fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-hydroxy-9-methoxy-[1]benzofuro[3,2-c]chromen-6-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H10O5 |
| Scaffold Graph Node Bond Level | O=c1oc2ccccc2c2oc3ccccc3c12 |
| Inchi Key | HHEZPZWGHDOWCQ-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 12-O-Methylcoumestrol, 3-Hydroxy-9-methoxycoumestan, 4'-Methoxycoumestrol, 4'-O-Methylcoumestrol, 9-O-Methylcoumestrol, Methyl n-methylnipecotate, 12-o-methylcoumestrol, 4'-methoxycoumestrol, 4'-o-methylcoumestrol, 9-o-methylcoumestrol |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | 9-O-Methylcoumestrol |
| Exact Mass | 282.053 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 282.053 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 282.25 |
| 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/C16H10O5/c1-19-9-3-5-10-13(7-9)20-15-11-4-2-8(17)6-12(11)21-16(18)14(10)15/h2-7,17H,1H3 |
| Smiles | COC1=CC2=C(C=C1)C3=C(O2)C4=C(C=C(C=C4)O)OC3=O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Cicer Arietinum (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