Fragransol B
PubChem CID: 14015413
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| Compound Synonyms | Fragransol B, Fragransol-B, CHEBI:175216, 4-[5-(2-hydroxyethyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzouran-2-yl]-2-methoxyphenol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 68.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CC3CCCCC3C2)CC1 |
| Np Classifier Class | Neolignans |
| Deep Smiles | OCCcccccc6)OC)))OCC5C))cccccc6)OC)))O |
| Heavy Atom Count | 24.0 |
| Classyfire Class | 2-arylbenzofuran flavonoids |
| Description | Constituent of Myristica fragrans (nutmeg). Fragransol B is found in nutmeg and herbs and spices. |
| Scaffold Graph Node Level | C1CCC(C2CC3CCCCC3O2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 403.0 |
| 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-hydroxyethyl)-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 | 2.9 |
| Superclass | Phenylpropanoids and polyketides |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H22O5 |
| Scaffold Graph Node Bond Level | c1ccc(C2Cc3ccccc3O2)cc1 |
| Inchi Key | NBJKTAQUPAAPLZ-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | Fragransol-B, Fragransol-b, fragransol b |
| Esol Class | Soluble |
| Functional Groups | CO, cO, cOC |
| Compound Name | Fragransol B |
| Kingdom | Organic compounds |
| Exact Mass | 330.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 330.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C19H22O5/c1-11-14-8-12(6-7-20)9-17(23-3)19(14)24-18(11)13-4-5-15(21)16(10-13)22-2/h4-5,8-11,18,20-21H,6-7H2,1-3H3 |
| Smiles | CC1C(OC2=C1C=C(C=C2OC)CCO)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