Mrv1652305271900202D          

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10000.346410000.2157    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM003770

> <DATABASE_NAME>
chemdb

> <SMILES>
C[C@@H](CC1=CC(O)=C(O)C=C1)[C@H](C)CC1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3/t11-,12+

> <INCHI_KEY>
HCZKYJDFEPMADG-TXEJJXNPSA-N

> <FORMULA>
C18H22O4

> <MOLECULAR_WEIGHT>
302.3649

> <EXACT_MASS>
302.151809192

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
33.629093382907094

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(2S,3R)-3-[(3,4-dihydroxyphenyl)methyl]-2-methylbutyl]benzene-1,2-diol

> <ALOGPS_LOGP>
3.44

> <JCHEM_LOGP>
4.758522743999999

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.808299093340917

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.206546692580925

> <JCHEM_PKA_STRONGEST_BASIC>
-6.25042985340511

> <JCHEM_POLAR_SURFACE_AREA>
80.92

> <JCHEM_REFRACTIVITY>
86.619

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
masoprocol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4813

> <NAME>
Masoprocol

> <CAS>
500-38-9

> <SYNONYMS>
1,4-Bis(3,4-dihydroxyphenyl)-2,3-dimethyl-Butane; 2,3-Bis(3,4-dihydroxyphenylmethyl)butane; 3,3',4,4'-Tetrahydroxylignan; 4, 4'-(2,3-Dimethyl-1,4-butanediyl)bis(pyrocatechol); 4,4'- (2,3-Diemthyltetramethylene)-diPyrocatechol; 4,4'-(2, 3-Dimethyltetramethylene)dipyrocatechol; 4,4'-(2,3-Dimethyl-1,4-Butanediyl)bis(pyrocatechol); 4,4'-(2,3-Dimethyl-1,4-butanediyl)bis-1, 2-Benzenediol; 4,4'-(2,3-Dimethyltetramethylene)dipyrocatechol; Actinex; CHX 100; CHX-100; Dihydro-Dinorguaiaretic acid; Dihydro-Norguaiaretic acid; Dihydronorguaiaretic acid; erythro-Nordihydroguaiaretic acid; Masoprocolum; Meso-1,4-bis(3,4-dihydroxyphenyl)-2,3-dimethylbutane; Meso-2,3-bis(3,4-dihydroxyphenylmethyl)butane; Meso-4,4'-(2,3-dimethyl-1,4-butanediyl)bis(pyrocatechol); Meso-4,4'-(2,3-dimethyltetramethylene)dipyrocatechol; Meso-4-[4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol; Meso-beta,gamma-dimethyl-alpha,delta-bis(3,4-dihydroxyphenyl)butan; Meso-ndga; Meso-nordihydroguaiaretic acid; NDGA; Nordihydroguaiaretic acid; NORDIHYDROGUAIARETIC ACID--PROHIBITED; Nordihydroguairaretic acid

> <TYPES>
Organic Compound; Drug; Food Toxin; Antineoplastic Agent; Cyclooxygenase Inhibitor; Antioxidant; Metabolite; Synthetic Compound; Lipoxygenase Inhibitor

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