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Pinosylvin monomethyl ether

PubChem CID: 5281719

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Compound Synonyms 35302-70-6, PINOSYLVIN METHYL ETHER, Pinosylvin monomethyl ether, (E)-3-Methoxy-5-styrylphenol, (E)-3-Hydroxy-5-methoxystilbene, 5-Methoxy-3-stilbenol, Phenol, 3-methoxy-5-[(1E)-2-phenylethenyl]-, 3-methoxy-5-[(E)-2-phenylethenyl]phenol, PINOSYLVIN MONO METHYL ETHER, CHEBI:8227, 5150-38-9, MLS002608527, DTXSID201310494, 3-hydroxy-5-methoxystilbene, 3-Stilbenol, 5-methoxy-, Phenol, 3-methoxy-5-(2-phenylethenyl)-, pinosylvin monomethylether, Spectrum5_000309, 3-Methoxy-5-styrylphenol, Pinosylvin 3-(methyl ether), Pinosylvin, methyl ether, BSPBio_001755, SPECTRUM201067, CHEMBL186366, SCHEMBL1650247, SCHEMBL1650248, HY-N3056R, CHEBI:109537, 3-methoxy-5-[(E)-styryl]phenol, DTXCID301740341, HMS3078B21, HY-N3056, NSC43312, BDBM50140143, CCG-38400, LMPK13090013, NSC-43312, AKOS000277326, Pinosylvin monomethyl ether (Standard), FP66478, SDCCGMLS-0066421.P001, NCGC00095495-01, NCGC00095495-02, DA-76904, MS-23281, SMR001527274, CS-0023106, E80804, Pinosylvin monomethyl ether, >=97.0% (HPLC), EN300-21040099, BRD-K18438502-001-02-6, Q27108009, (E)-3-Hydroxy-5-methoxystilbene, (E)-3-Methoxy-5-(2-phenylethenyl)phenol, 5-Methoxy-3-stilbenol
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 29.5
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC(CCC2CCCCC2)CC1
Np Classifier Class Monomeric stilbenes
Deep Smiles COccc/C=C/cccccc6))))))))ccc6)O
Heavy Atom Count 17.0
Classyfire Class Stilbenes
Scaffold Graph Node Level C1CCC(CCC2CCCCC2)CC1
Isotope Atom Count 0.0
Molecular Complexity 243.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id Q99714, B2RXH2, Q16637, P10636, P51450, P00352, Q03164, O75604, P15428, P04637, P08684, O94782, O75496, P43220, P38398, P63092, Q9NUW8, O75874, P37840, Q9Y6L6, Q9NPD5, Q03431, Q8NER1, Q6RI86, O75762
Iupac Name 3-methoxy-5-[(E)-2-phenylethenyl]phenol
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Phenylpropanoids and polyketides
Target Id NPT149, NPT48, NPT93, NPT51, NPT94, NPT45, NPT151, NPT539, NPT109, NPT472
Xlogp 3.8
Gsk 4 400 Rule True
Molecular Formula C15H14O2
Scaffold Graph Node Bond Level C(=Cc1ccccc1)c1ccccc1
Prediction Swissadme 0.0
Inchi Key JVIXPWIEOVZVJC-BQYQJAHWSA-N
Silicos It Class Moderately soluble
Fcsp3 0.0666666666666666
Logs -3.844
Rotatable Bond Count 3.0
Logd 3.771
Synonyms 3-hydroxy-5-methoxystilbene, pinosylvin monomethyl ether
Esol Class Soluble
Functional Groups c/C=C/c, cO, cOC
Compound Name Pinosylvin monomethyl ether
Prediction Hob Swissadme 0.0
Exact Mass 226.099
Formal Charge 0.0
Monoisotopic Mass 226.099
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 226.27
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 1.0
Lipinski Rule Of 5 True
Esol -3.9675579411764708
Inchi InChI=1S/C15H14O2/c1-17-15-10-13(9-14(16)11-15)8-7-12-5-3-2-4-6-12/h2-11,16H,1H3/b8-7+
Smiles COC1=CC(=CC(=C1)O)/C=C/C2=CC=CC=C2
Nring 2.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 1.0
Egan Rule True
Np Classifier Superclass Stilbenoids