CID 4486828
PubChem CID: 4486828
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| Compound Synonyms | SCHEMBL1733313 |
|---|---|
| Topological Polar Surface Area | 75.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Description | Isolated from sesame seeds (Sesamum indicum). Sesamolinol is found in cereals and cereal products and sesame. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 517.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[[3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]oxy]-2-methoxyphenol |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Xlogp | 2.8 |
| Superclass | Benzenoids |
| Subclass | Phenols and derivatives |
| Molecular Formula | C20H20O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OJVGWDJIYBTWDS-UHFFFAOYSA-N |
| Fcsp3 | 0.4 |
| Rotatable Bond Count | 4.0 |
| Substituent Name | Methoxyphenol, Hydroxyquinol derivative, Benzodioxole, Methoxybenzene, Phenol ether, Furofuran, Anisole, Alkyl aryl ether, Oxolane, Oxacycle, Organoheterocyclic compound, Ether, Dialkyl ether, Acetal, Hydrocarbon derivative, Organooxygen compound, Aromatic heteropolycyclic compound |
| Compound Name | CID 4486828 |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 372.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 372.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 372.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -3.9650014888888894 |
| Inchi | InChI=1S/C20H20O7/c1-22-17-7-12(3-4-15(17)21)27-20-14-9-23-19(13(14)8-24-20)11-2-5-16-18(6-11)26-10-25-16/h2-7,13-14,19-21H,8-10H2,1H3 |
| Smiles | COC1=C(C=CC(=C1)OC2C3COC(C3CO2)C4=CC5=C(C=C4)OCO5)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Methoxyphenols |
- 1. Outgoing r'ship
FOUND_INto/from Sesamum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all