3-Hydroxy-8,9-dimethoxycoumestan
PubChem CID: 5748556
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| Compound Synonyms | 3-Hydroxy-8,9-dimethoxycoumestan, 5252-40-4, 6H-Benzofuro(3,2-c)(1)benzopyran-6-one, 3-hydroxy-8,9-dimethoxy-, 3-Hydroxy-8,9-dimethoxy-6H-benzofuro(3,2-c)(1)benzopyran-6-one, DTXSID50200518, CHEBI:174243, LMPK12090028, 7-Hydroxy-11,12-dimethoxycoumestan (obsol.), 3-hydroxy-8,9-dimethoxy-[1]benzouro[3,2-c]chromen-6-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 78.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCCC2C2CC3CCCCC3C12 |
| Np Classifier Class | Coumestan |
| Deep Smiles | COcccccc6OC))))occ5c=O)occ6cccc6)O |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Isoflavonoids |
| Description | Isolated from Medicago sativa (alfalfa) and Myroxylon balsamum (Tolu balsam). 3-Hydroxy-8,9-dimethoxycoumestan is found in alfalfa and pulses. |
| Scaffold Graph Node Level | OC1OC2CCCCC2C2OC3CCCCC3C12 |
| Classyfire Subclass | Coumestans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 468.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P22309 |
| Iupac Name | 3-hydroxy-8,9-dimethoxy-[1]benzofuro[3,2-c]chromen-6-one |
| Class | Isoflavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.1 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Coumestans |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H12O6 |
| Scaffold Graph Node Bond Level | O=c1oc2ccccc2c2oc3ccccc3c12 |
| Inchi Key | PKLPURDVDNBFCI-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Synonyms | 3-Hydroxy-8,9-dimethoxycoumestan, 7-Hydroxy-11,12-dimethoxycoumestan (obsol.), Alpha-ethyl-3-nitrocinnamic Acid, alpha-Ethyl-3-nitrocinnamic acid, 11,12-di-me ether-3,8,9-trihydroxycoumestan |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | 3-Hydroxy-8,9-dimethoxycoumestan |
| Kingdom | Organic compounds |
| Exact Mass | 312.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 312.063 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 312.27 |
| 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/C17H12O6/c1-20-13-6-10-12(7-14(13)21-2)22-16-9-4-3-8(18)5-11(9)23-17(19)15(10)16/h3-7,18H,1-2H3 |
| Smiles | COC1=C(C=C2C(=C1)C3=C(O2)C4=C(C=C(C=C4)O)OC3=O)OC |
| 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:Source_db:fooddb_chem_all