Pterofuran
PubChem CID: 44260113
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| Compound Synonyms | Pterofuran, 6-Hydroxy-2-(3-hydroxy-2,4-dimethoxyphenyl)benzofuran, 3784-75-6, CHEBI:178314, LMPK12160048, 2-(3-hydroxy-2,4-dimethoxyphenyl)-1-benzofuran-6-ol, 2-(3-hydroxy-2,4-dimethoxyphenyl)-1-benzouran-6-ol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 72.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CC3CCCCC3C2)CC1 |
| Np Classifier Class | 2-arylbenzofurans |
| Deep Smiles | COcccccc6O))OC)))))cccco5)cccc6))O |
| Heavy Atom Count | 21.0 |
| Classyfire Class | 2-arylbenzofuran flavonoids |
| Scaffold Graph Node Level | C1CCC(C2CC3CCCCC3O2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 350.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(3-hydroxy-2,4-dimethoxyphenyl)-1-benzofuran-6-ol |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H14O5 |
| Scaffold Graph Node Bond Level | c1ccc(-c2cc3ccccc3o2)cc1 |
| Inchi Key | SZLVYQBMJHIYGI-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | pterofuran |
| Esol Class | Soluble |
| Functional Groups | cO, cOC, coc |
| Compound Name | Pterofuran |
| Exact Mass | 286.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 286.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 286.28 |
| 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/C16H14O5/c1-19-12-6-5-11(16(20-2)15(12)18)14-7-9-3-4-10(17)8-13(9)21-14/h3-8,17-18H,1-2H3 |
| Smiles | COC1=C(C(=C(C=C1)C2=CC3=C(O2)C=C(C=C3)O)OC)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 Pterocarpus Dalbergioides (Plant) Rel Props:Reference:ISBN:9788185042053