2-(2-Methoxy-4-prop-2-enylphenoxy)-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol
PubChem CID: 12310056
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| Compound Synonyms | Gein, 2-(2-Methoxy-4-prop-2-enylphenoxy)-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol, Eugenol vicanoside, CHEBI:168209, AAA58590 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 168.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCC2CCCC(CC3CCCCC3)C2)CC1 |
| Np Classifier Class | Cinnamic acids and derivatives |
| Deep Smiles | C=CCcccccc6)OC)))OCOCCOCOCCCC6O))O))O)))))))CCC6O))O))O |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Isolated from roots of Geum urbanum (herb bennet) Shortly after his mother's death, Gein had decided he wanted a sex change. He created a "woman suit" so he could pretend to be a female. Plainfield police officer Art Schley allegedly physically assaulted Gein during questioning, by banging Gein's head and face into a brick wall, reportedly causing Gein's initial confession to be ruled inadmissible. Schley died of a heart attack in December 1968, at age 43, only a month after testifying at Gein's trial. Many who knew him said he was so traumatized by the horror of Gein's crimes and that the fear of having to testify (notably about assaulting Gein) led to his early death. One of his friends said "He was a victim of Ed Gein as surely as if he had butchered him.". Gein is found in herbs and spices. |
| Scaffold Graph Node Level | C1CCC(OC2CCCC(COC3CCCCO3)O2)CC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 592.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(2-methoxy-4-prop-2-enylphenoxy)-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol |
| Class | Organooxygen compounds |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -1.3 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbohydrates and carbohydrate conjugates |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H30O11 |
| Scaffold Graph Node Bond Level | c1ccc(OC2CCCC(COC3CCCCO3)O2)cc1 |
| Inchi Key | FSCNUJMKSQHQSY-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| State | Solid |
| Synonyms | 3,7-Dimethyl-1-(2-propynyl)xanthine, 3,7-dimethyl-1-propargylxanthine, 3,7-Dimethyl-I-propargylxanthine, DMPX, Eugenol vicanoside, Gein, Geoside, 3,7-Dimethyl-1-propargylxanthine, gein |
| Esol Class | Very soluble |
| Functional Groups | C=CC, CO, COC(C)OC, cOC, cOC(C)OC |
| Compound Name | 2-(2-Methoxy-4-prop-2-enylphenoxy)-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol |
| Kingdom | Organic compounds |
| Exact Mass | 458.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 458.179 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 458.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C21H30O11/c1-3-4-10-5-6-12(13(7-10)28-2)31-21-19(27)17(25)16(24)14(32-21)9-30-20-18(26)15(23)11(22)8-29-20/h3,5-7,11,14-27H,1,4,8-9H2,2H3 |
| Smiles | COC1=C(C=CC(=C1)CC=C)OC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Phenolic glycosides |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Geum Urbanum (Plant) Rel Props:Reference:ISBN:9788172361266