Vignafuran
PubChem CID: 441958
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| Compound Synonyms | Vignafuran, 57800-41-6, UNII-G9CLF6S56A, G9CLF6S56A, Phenol, 3-methoxy-4-(6-methoxy-2-benzofuranyl)-, CHEBI:9980, CHEMBL233767, 3-methoxy-4-(6-methoxybenzofuran-2-yl)phenol, 2-(4-Hydroxy-2-methoxyphenyl)-6-methoxybenzofuran, 3-methoxy-4-(6-methoxy-1-benzofuran-2-yl)phenol, C08993, DTXSID40331688, BDBM50213495, LMPK12160036, DB-294413, Q27108545 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 51.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CC3CCCCC3C2)CC1 |
| Np Classifier Class | 2-arylbenzofurans |
| Deep Smiles | COcccO)ccc6cccco5)cccc6))OC |
| Heavy Atom Count | 20.0 |
| Classyfire Class | 2-arylbenzofuran flavonoids |
| Description | Constituent of Lablab niger (hyacinth bean). Vignafuran is found in hyacinth bean, pulses, and cowpea. |
| Scaffold Graph Node Level | C1CCC(C2CC3CCCCC3O2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 322.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P18031 |
| Iupac Name | 3-methoxy-4-(6-methoxy-1-benzofuran-2-yl)phenol |
| Class | 2-arylbenzofuran flavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.6 |
| Superclass | Phenylpropanoids and polyketides |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H14O4 |
| Scaffold Graph Node Bond Level | c1ccc(-c2cc3ccccc3o2)cc1 |
| Inchi Key | YCDZKMJZSGRQML-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 2-(4-Hydroxy-2-methoxyphenyl)-6-methoxybenzofuran, Vignafuran, vignafuran |
| Esol Class | Moderately soluble |
| Functional Groups | cO, cOC, coc |
| Compound Name | Vignafuran |
| Kingdom | Organic compounds |
| Exact Mass | 270.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 270.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 270.28 |
| 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/C16H14O4/c1-18-12-5-3-10-7-16(20-14(10)9-12)13-6-4-11(17)8-15(13)19-2/h3-9,17H,1-2H3 |
| Smiles | COC1=CC2=C(C=C1)C=C(O2)C3=C(C=C(C=C3)O)OC |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | 2-arylbenzofuran flavonoids |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Lablab Niger (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Lablab Purpureus (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Vigna Unguiculata (Plant) Rel Props:Source_db:fooddb_chem_all