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Gigantol

PubChem CID: 3085362

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Compound Synonyms Gigantol, 67884-30-4, Gigantol isomer-1, Phenol, 5-[2-(3-hydroxy-5-methoxyphenyl)ethyl]-2-methoxy-, 5-[2-(3-hydroxy-5-methoxyphenyl)ethyl]-2-methoxyphenol, 5-(3-hydroxy-5-methoxyphenethyl)-2-methoxyphenol, 5-[2-(3-Hydroxy-5-methoxyphenyl)ethyl]-2-methoxyphenol, 3,3'-Dihydroxy-5,4'-dimethoxybibenzyl, Gigantol, CHEMBL426871, SCHEMBL16125315, DTXSID90218112, BCP29252, EX-A2013, HY-N2523, ZB1611, AKOS028111718, 3,3'-dihydroxy-5,4'-dimethoxybibenzyl, Gigantol 100 microg/mL in Acetonitrile, AC-34743, AS-76585, DA-53555, Gigantol 1000 microg/mL in Acetonitrile, CS-0022794, E87171, 3-[2-(3-hydroxy-4-methoxyphenyl)ethyl]-5-methoxyphenol
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 58.9
Hydrogen Bond Donor Count 2.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC(CCC2CCCCC2)CC1
Np Classifier Class Monomeric stilbenes
Deep Smiles COcccCCcccccc6)O))OC))))))))ccc6)O
Heavy Atom Count 20.0
Classyfire Class Stilbenes
Scaffold Graph Node Level C1CCC(CCC2CCCCC2)CC1
Isotope Atom Count 0.0
Molecular Complexity 284.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 5-[2-(3-hydroxy-5-methoxyphenyl)ethyl]-2-methoxyphenol
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Phenylpropanoids and polyketides
Xlogp 2.7
Gsk 4 400 Rule True
Molecular Formula C16H18O4
Scaffold Graph Node Bond Level c1ccc(CCc2ccccc2)cc1
Prediction Swissadme 0.0
Inchi Key SDXKZPQOVUDXIY-UHFFFAOYSA-N
Silicos It Class Moderately soluble
Fcsp3 0.25
Logs -3.435
Rotatable Bond Count 5.0
Logd 3.456
Synonyms giganteol, gigantol
Esol Class Soluble
Functional Groups cO, cOC
Compound Name Gigantol
Prediction Hob Swissadme 0.0
Exact Mass 274.121
Formal Charge 0.0
Monoisotopic Mass 274.121
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 274.31
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -3.5636591999999996
Inchi InChI=1S/C16H18O4/c1-19-14-8-12(7-13(17)10-14)4-3-11-5-6-16(20-2)15(18)9-11/h5-10,17-18H,3-4H2,1-2H3
Smiles COC1=C(C=C(C=C1)CCC2=CC(=CC(=C2)OC)O)O
Nring 2.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Stilbenoids