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Dihydroguaiaretic acid, meso-

PubChem CID: 476856

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Compound Synonyms meso-dihydroguaiaretic acid, Dihydroguaiaretic acid, 66322-34-7, Dihydroguaiaretic acid, meso-, S81Z40PSJ4, CHEBI:68169, UNII-S81Z40PSJ4, 4-[(2S,3R)-4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenol, DTXSID301019954, 4,4'-dihydroxy-3,3'-dimethoxylignan, Guaiacol, 4,4'-(2,3-dimethyltetramethylene)di-, meso-, Phenol, 4,4'-(2,3-dimethyl-1,4-butanediyl)bis(2-methoxy-, (R*,S*)-, Phenol, 4,4'-(2,3-dimethyl-1,4-butanediyl)bis[2-methoxy-, (R*,S*)-, REL-4,4'-((2R,3S)-2,3-dimethyl-1,4-butanediyl)bis(2-methoxyphenol), Phenol, 4,4'-((2R,3S)-2,3-dimethyl-1,4-butanediyl)bis(2-methoxy-, rel-, 4,4'-((2R,3S)-2,3-Dimethylbutane-1,4-diyl)bis(2-methoxyphenol), 4,4'-[(2R,3S)-2,3-dimethylbutane-1,4-diyl]bis(2-methoxyphenol), Dihydroguaiareticacid, Meso-Dihyroguaiareticacid, Mesodihydroguaiaretic Acid, 4-[(2r,3s)-4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenol, MLS002473306, SCHEMBL974725, CHEMBL430464, HY-N6087R, DTXCID201477814, HMS2202B04, HY-N6087, AKOS028109653, meso-Dihydroguaiaretic acid (Standard), DA-52545, FD145227, MS-24966, SMR001397390, CS-0032514, F82185, Q27136661, meso-1,4-Bis-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutane, 2,2'-Dimethoxy-4,4'-[rel-(2R,3S)-2,3-dimethylbutane- 1,4-diyl]diphenol, rel-4,4'-((2R,3S)-2,3-Dimethylbutane-1,4-diyl)bis(2-methoxyphenol), 4-[(2r,3s)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-methylbutyl]-2-methoxyphenol, 4-[(2S,3R)-4-(4-hydroxy-3-methoxy-phenyl)-2,3-dimethyl-butyl]-2-methoxy-phenol
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(CCCCC2CCCCC2)CC1
Np Classifier Class Dibenzylbutane lignans
Deep Smiles COcccccc6O))))C[C@H][C@H]Ccccccc6)OC)))O))))))C))C
Heavy Atom Count 24.0
Classyfire Class Dibenzylbutane lignans
Scaffold Graph Node Level C1CCC(CCCCC2CCCCC2)CC1
Isotope Atom Count 0.0
Molecular Complexity 328.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 2.0
Uniprot Id n.a., O75164, Q16236, P84022, O75496, P17405, Q99700, P43220, P63092, Q13526, Q77YF9, Q9NUW8, Q13148, P37840, Q8WZA2, Q03431, O95398, P05067
Iupac Name 4-[(2S,3R)-4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenol
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lignans, neolignans and related compounds
Xlogp 5.0
Gsk 4 400 Rule False
Molecular Formula C20H26O4
Scaffold Graph Node Bond Level c1ccc(CCCCc2ccccc2)cc1
Prediction Swissadme 1.0
Inchi Key ADFOLUXMYYCTRR-OKILXGFUSA-N
Silicos It Class Moderately soluble
Fcsp3 0.4
Logs -4.469
Rotatable Bond Count 7.0
Logd 4.042
Synonyms meso-dihydroguaiaretic acid
Esol Class Moderately soluble
Functional Groups cO, cOC
Compound Name Dihydroguaiaretic acid, meso-
Prediction Hob Swissadme 1.0
Exact Mass 330.183
Formal Charge 0.0
Monoisotopic Mass 330.183
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 330.4
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -4.9214288
Inchi InChI=1S/C20H26O4/c1-13(9-15-5-7-17(21)19(11-15)23-3)14(2)10-16-6-8-18(22)20(12-16)24-4/h5-8,11-14,21-22H,9-10H2,1-4H3/t13-,14+
Smiles C[C@H](CC1=CC(=C(C=C1)O)OC)[C@@H](C)CC2=CC(=C(C=C2)O)OC
Nring 2.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Lignans