Fragransol A
PubChem CID: 14015411
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| Compound Synonyms | Fragransol A, 4-(5-(2-hydroxy-1-methoxypropyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-2-yl)-2-methoxyphenol, 4-[5-(2-hydroxy-1-methoxypropyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol, CHEBI:175816, 4-[5-(2-hydroxy-1-methoxypropyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzouran-2-yl]-2-methoxyphenol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 77.4 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CC3CCCCC3C2)CC1 |
| Np Classifier Class | Neolignans |
| Deep Smiles | COcccccc6OCC5C))cccccc6)OC)))O))))))))))CCO)C))OC |
| Heavy Atom Count | 27.0 |
| Classyfire Class | 2-arylbenzofuran flavonoids |
| Description | Constituent of Myristica fragrans (nutmeg). Fragransol A is found in nutmeg and herbs and spices. |
| Scaffold Graph Node Level | C1CCC(C2CC3CCCCC3O2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 474.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | O00204, P22309, P0DMM9 |
| Iupac Name | 4-[5-(2-hydroxy-1-methoxypropyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol |
| Class | 2-arylbenzofuran flavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.8 |
| Superclass | Phenylpropanoids and polyketides |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H26O6 |
| Scaffold Graph Node Bond Level | c1ccc(C2Cc3ccccc3O2)cc1 |
| Inchi Key | DHRVKFSLKMAPEL-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | Fragransol A, fragransol a |
| Esol Class | Soluble |
| Functional Groups | CO, COC, cO, cOC |
| Compound Name | Fragransol A |
| Kingdom | Organic compounds |
| Exact Mass | 374.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 374.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H26O6/c1-11-15-8-14(20(26-5)12(2)22)10-18(25-4)21(15)27-19(11)13-6-7-16(23)17(9-13)24-3/h6-12,19-20,22-23H,1-5H3 |
| Smiles | CC1C(OC2=C1C=C(C=C2OC)C(C(C)O)OC)C3=CC(=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 | Lignans |
- 1. Outgoing r'ship
FOUND_INto/from Myristica Fragrans (Plant) Rel Props:Source_db:fooddb_chem_all