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(8)-Shogaol

PubChem CID: 6442560

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Compound Synonyms 8-Shogaol, 36700-45-5, (8)-Shogaol, [8]-Shogaol, (E)-1-(4-hydroxy-3-methoxyphenyl)dodec-4-en-3-one, trans-(8)-Shogaol, (E)-(8)-Shogaol, 104186-07-4, AV4IK2HCNT, UNII-AV4IK2HCNT, cis-[8]-Shogaol, 4-Dodecen-3-one, 1-(4-hydroxy-3-methoxyphenyl)-, SHOGAOL, 8-(P), CHEMBL25893, 8-Shogaol (constituent of ginger) [DSC], 4-Dodecen-3-one, 1-(4-hydroxy-3-methoxyphenyl)-, (4E)-, 8-?Shogaol, 1-(4-Hydroxy-3-methoxyphenyl)dodec-4-en-3-one, MFCD21333718, CIS-8-SHOGAOL, [8]-Shogaol (Standard), MEGxp0_001220, SCHEMBL4886648, SCHEMBL4886657, ACon1_001127, HY-N2435R, CHEBI:174643, LGZSMXJRMTYABD-MDZDMXLPSA-N, 8-Shogaol (constituent of ginger), HY-N2435, LBA70045, BDBM50317424, AKOS030530374, NCGC00169651-01, NCGC00169651-02, 1ST40216, AC-34352, DA-60613, MS-24401, CS-0022653, 4-Dodecen-3-one, 1-(4-hydroxy-3-methoxyphenyl), BRD-K03628532-001-01-5, Q27274135, (4e)-1-(4-hydroxy-3-methoxyphenyl)dodec-4-en-3-one, (E)-1-(4-Hydroxy-3-methoxy-phenyl)-dodec-4-en-3-one, (e)-1-(4-hydroxy-3-methoxyphenyl) dodec-4-en-3-one, (4E)-1-(4-hydroxy-3-methoxyphenyl)-4-dodecen-3-one, trans-[8]-Shogaol, NCGC00169651-02!(E)-1-(4-hydroxy-3-methoxyphenyl)dodec-4-en-3-one
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 46.5
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCCCC1
Np Classifier Class Catechols with side chains
Deep Smiles CCCCCCC/C=C/C=O)CCcccccc6)OC)))O
Heavy Atom Count 22.0
Classyfire Class Phenols
Description Isolated from ginger (Zingiber officinale) [DFC]. cis-[8]-Shogaol is found in ginger.
Scaffold Graph Node Level C1CCCCC1
Classyfire Subclass Methoxyphenols
Isotope Atom Count 0.0
Molecular Complexity 325.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P08908, Q96P20
Iupac Name (E)-1-(4-hydroxy-3-methoxyphenyl)dodec-4-en-3-one
Prediction Hob 0.0
Class Benzene and substituted derivatives
Veber Rule False
Classyfire Superclass Benzenoids
Target Id NPT92
Xlogp 4.8
Superclass Benzenoids
Subclass Phenols and derivatives
Gsk 4 400 Rule False
Molecular Formula C19H28O3
Scaffold Graph Node Bond Level c1ccccc1
Prediction Swissadme 0.0
Inchi Key LGZSMXJRMTYABD-MDZDMXLPSA-N
Silicos It Class Moderately soluble
Fcsp3 0.5263157894736842
Logs -4.306
Rotatable Bond Count 11.0
Logd 4.098
Synonyms CIS-8-SHOGAOL, (8)-Shogaol, 8-Shogaol, cis-8-SHOGAOL, cis-8-shogaol, trans-8-shogaol
Substituent Name Shogaol, Methoxybenzene, Phenol ether, Anisole, Alkyl aryl ether, Alpha,beta-unsaturated ketone, Enone, Acryloyl-group, Ketone, Ether, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aromatic homomonocyclic compound
Esol Class Moderately soluble
Functional Groups C/C=C/C(C)=O, cO, cOC
Compound Name (8)-Shogaol
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 304.204
Formal Charge 0.0
Monoisotopic Mass 304.204
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 304.4
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 1.0
Molecular Framework Aromatic homomonocyclic compounds
Lipinski Rule Of 5 True
Esol -4.403684181818182
Inchi InChI=1S/C19H28O3/c1-3-4-5-6-7-8-9-10-17(20)13-11-16-12-14-18(21)19(15-16)22-2/h9-10,12,14-15,21H,3-8,11,13H2,1-2H3/b10-9+
Smiles CCCCCCC/C=C/C(=O)CCC1=CC(=C(C=C1)O)OC
Nring 1.0
Np Classifier Biosynthetic Pathway Polyketides
Defined Bond Stereocenter Count 1.0
Egan Rule True
Taxonomy Direct Parent Shogaols
Np Classifier Superclass Aromatic polyketides

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