Fragransin B2
PubChem CID: 13870574
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| Compound Synonyms | Fragransin B2, CHEBI:175232, 4,4'-Dihydroxy-3,3',5,5'-tetramethoxy-7,7'-epoxylignan, 4-[5-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol, NCGC00384974-01!4-[5-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 86.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CCC(C3CCCCC3)C2)CC1 |
| Np Classifier Class | Furanoid lignans |
| Deep Smiles | COcccccc6O))OC))))COCCC5C))C))cccOC))ccc6)OC)))O |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Furanoid lignans |
| Description | Isolated from Myristica fragrans (nutmeg). Fragransin B1 is found in nutmeg and herbs and spices. |
| Scaffold Graph Node Level | C1CCC(C2CCC(C3CCCCC3)O2)CC1 |
| Classyfire Subclass | Tetrahydrofuran lignans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 445.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[5-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol |
| Class | Furanoid lignans |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 3.7 |
| Superclass | Lignans, neolignans and related compounds |
| Subclass | Tetrahydrofuran lignans |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H28O7 |
| Scaffold Graph Node Bond Level | c1ccc(C2CCC(c3ccccc3)O2)cc1 |
| Inchi Key | CAUANPLJFMVCHO-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | Fragransin B1, 4,4'-Dihydroxy-3,3',5,5'-tetramethoxy-7,7'-epoxylignan, Fragransin B2, Fragransin B3, fragransin b1, fragransin b2 |
| Esol Class | Moderately soluble |
| Functional Groups | COC, cO, cOC |
| Compound Name | Fragransin B2 |
| Kingdom | Organic compounds |
| Exact Mass | 404.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 404.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 404.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H28O7/c1-11-12(2)22(14-9-17(27-5)20(24)18(10-14)28-6)29-21(11)13-7-15(25-3)19(23)16(8-13)26-4/h7-12,21-24H,1-6H3 |
| Smiles | CC1C(C(OC1C2=CC(=C(C(=C2)OC)O)OC)C3=CC(=C(C(=C3)OC)O)OC)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | 7,7'-epoxylignans |
| Np Classifier Superclass | Lignans |
- 1. Outgoing r'ship
FOUND_INto/from Myristica Fragrans (Plant) Rel Props:Source_db:fooddb_chem_all