8-Methoxycoumestrol
PubChem CID: 44151023
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| Compound Synonyms | 3'-Methoxycoumestrol, 13360-66-2, 8-Methoxycoumestrol, 3,9-Dihydroxy-8-methoxy-6H-benzofuro(3,2-c)(1)benzopyran-6-one, 3,9-dihydroxy-8-methoxy-[1]benzofuro[3,2-c]chromen-6-one, 7,12-Dihydroxy-11-methoxycoumestan, 3'-Methoxycoumestrol (obsol.), 3,8-Dihydroxy-9-methoxycoumestan, 6H-Benzofuro(3,2-c)(1)benzopyran-6-one, 3,9-dihydroxy-8-methoxy-, 3-Benzofurancarboxylic acid, 2-(2,4-dihydroxyphenyl)-6-hydroxy-5-methoxy-, delta-lactone, 3,9-dihydroxy-8-methoxy-(1)benzofuro(3,2-c)chromen-6-one, SCHEMBL5918258, CHEMBL5274473, DTXSID90928204, CHEBI:174832, QIA25715, LMPK12090026, D85094, 3,9-dihydroxy-8-methoxy-benzofuro[3,2-c]chromen-6-one, 3,9-dihydroxy-8-methoxy-[1]benzouro[3,2-c]chromen-6-one, 3,9-Dihydroxy-8-methoxy-6H-[1]benzofuro[3,2-c][1]benzopyran-6-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 89.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCCC2C2CC3CCCCC3C12 |
| Np Classifier Class | Coumestan |
| Deep Smiles | COcccccc6O)))occ5c=O)occ6cccc6)O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1OC2CCCCC2C2OC3CCCCC3C12 |
| Classyfire Subclass | Coumestans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 454.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P22309 |
| Iupac Name | 3,9-dihydroxy-8-methoxy-[1]benzofuro[3,2-c]chromen-6-one |
| Class | Isoflavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.7 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Coumestans |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H10O6 |
| Scaffold Graph Node Bond Level | O=c1oc2ccccc2c2oc3ccccc3c12 |
| Inchi Key | MQORJFLPGOCLDS-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Synonyms | 3'-Methoxycoumestrol (obsol.), 8-Methoxycoumestrol, 3'-methoxycoumestrol |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | 8-Methoxycoumestrol |
| Kingdom | Organic compounds |
| Exact Mass | 298.048 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 298.048 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 298.25 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C16H10O6/c1-20-13-5-9-12(6-10(13)18)21-15-8-3-2-7(17)4-11(8)22-16(19)14(9)15/h2-6,17-18H,1H3 |
| Smiles | COC1=C(C=C2C(=C1)C3=C(O2)C4=C(C=C(C=C4)O)OC3=O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Coumestans |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Medicago Sativa (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279