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Methyl 3-methylorsellinate

PubChem CID: 78435

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Compound Synonyms Methyl 2,4-dihydroxy-3,6-dimethylbenzoate, 4707-47-5, Atraric acid, Veramoss, Methyl atratate, Methyl 3-methylorsellinate, Methyl atrarate, Evernyl, Methyl beta-orcinolcarboxylate, methyl2,4-dihydroxy-3,6-dimethylbenzoate, Benzoic acid, 2,4-dihydroxy-3,6-dimethyl-, methyl ester, Methyl 3,6-dimethylresorcylate, EVERNIATE, DTXSID9041653, Methyl .beta.-orcinolcarboxylate, Methyl beta-resorcinolcarboxylate, MOUSSE CRISTAL, MOSS SYNTH, OAKMOSS SYNTHETIC, EINECS 225-193-0, MFCD00157202, .beta.-Resorcylic acid, 3,6-dimethyl-, methyl ester, Methyl 3,6-dimethyl-.beta.-resorcylate, 12YH9T04QE, DTXCID7021653, METHYL .BETA.-ORSELLINATE, LRG-201, beta-Resorcyclic acid, 3,6-dimethyl-, methyl ester, 91061-32-4, METHYL 3,6-DIMETHYL-2,4-DIHYDROXYBENZOATE, UNII-12YH9T04QE, Atraric acid-methyl ester, methyl 2,4-dihydroxy-3,6-dimethyl-benzoate, Methyl atratate, >=98%, CBDivE_016254, beta-Resorcylic acid, 3,6-dimethyl-, methyl ester, METHYL-2,4-DIHYDROXY-3,6-DIMETHYLBENZOATE, MLS000517295, METHYL BETA-ORSELLINATE, SCHEMBL113732, methyl-beta-orcinol carboxylate, CHEMBL508287, CHEBI:144127, HMS1579G21, HMS2267P05, HY-N2908, Tox21_301667, BBL028296, STK021597, Methyl 3,6-dimethyl-beta-resorcylate, AKOS005379221, NCGC00247061-01, NCGC00255527-01, FM156031, SMR000127412, VS-08714, CAS-4707-47-5, DB-070774, CS-0023504, NS00012880, E75862, 2,4-Dihydroxy-3,6-dimethylbenzoic acid, methyl ester, Q15634313, 2,4-DIHYDROXY-3,6-DIMETHYL-BENZOIC ACID METHYL ESTER, 225-193-0
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 66.8
Hydrogen Bond Donor Count 2.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCCCC1
Np Classifier Class Shikimic acids and derivatives, Simple phenolic acids
Deep Smiles COC=O)ccC)cccc6O))C))O
Heavy Atom Count 14.0
Classyfire Class Benzene and substituted derivatives
Scaffold Graph Node Level C1CCCCC1
Classyfire Subclass Benzoic acids and derivatives
Isotope Atom Count 0.0
Molecular Complexity 216.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P83916, P84022, n.a., Q13148, O00206, P10275
Iupac Name methyl 2,4-dihydroxy-3,6-dimethylbenzoate
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Benzenoids
Xlogp 2.3
Gsk 4 400 Rule True
Molecular Formula C10H12O4
Scaffold Graph Node Bond Level c1ccccc1
Prediction Swissadme 1.0
Inchi Key UUQHKWMIDYRWHH-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.3
Logs -2.129
Rotatable Bond Count 2.0
Logd 1.85
Synonyms methyl 2,4-dihydroxy-3,6-dimethyl benzoate, methyl 2,4-dihydroxy-3,6-dimethylbenzoate
Esol Class Soluble
Functional Groups cC(=O)OC, cO
Compound Name Methyl 3-methylorsellinate
Prediction Hob Swissadme 1.0
Exact Mass 196.074
Formal Charge 0.0
Monoisotopic Mass 196.074
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 196.2
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 -2.715795257142857
Inchi InChI=1S/C10H12O4/c1-5-4-7(11)6(2)9(12)8(5)10(13)14-3/h4,11-12H,1-3H3
Smiles CC1=CC(=C(C(=C1C(=O)OC)O)C)O
Nring 1.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Phenolic acids (C6-C1)