Nordihydroguaiaretic Acid
PubChem CID: 4534
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| Compound Synonyms | NORDIHYDROGUAIARETIC ACID, 500-38-9, NDGA, Dihydronorguaiaretic acid, 4-[4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol, Norhydroguaiaretic acid, Norguaiaretic acid, dihydro-, Actinex, NSC 4291, Dinorguaiaretic acid, dihydro-, 4,4'-(2,3-Dimethyltetramethylene)dipyrocatechol, 1,2-Benzenediol, 4,4'-(2,3-dimethyl-1,4-butanediyl)bis-, 2,3-Bis(3,4-dihydroxyphenylmethyl)butane, CCRIS 1399, Norguaiaretic acid, dihydro, Pyrocatechol, 4,4'-(2,3-dimethyltetramethylene)di-, EINECS 207-903-0, 4,4'-(2,3-Dimethyl-1,4-butanediyl)bis(pyrocatechol), NSC 682984, CHEBI:7625, DTXSID5022437, nordihydroguaretic acid, AI3-23059, Butane, 1,4-bis(3,4-dihydroxyphenyl)-2,3-dimethyl-, CHEMBL52, MFCD00002206, beta,gamma-Dimethyl-alpha,delta-bis(3,4-dihydroxyphenyl)butane, 2,3-Dimethyl-1,4-bis(3,4-dihydroxyphenyl)butane, MLS000069451, 4,4'-(2,3-dimethylbutane-1,4-diyl)dibenzene-1,2-diol, DTXCID702437, HCZKYJDFEPMADG-UHFFFAOYSA-, NSC4291, CHX 100, Masoprocol, meso-NDGA, nordihydroguaiaretate, 1,4-Bis(3,4-dihydroxyphenyl)-2,3-dimethylbutane, NSC682984, 4,4'-(2,3-Dimethyl-1,4-butanediyl)bis-1,2-benzenediol, 4,4'-(2,3-dimethylbutane-1,4-diyl)bis(benzene-1,2-diol), SMR000059049, NordihydroGuaiareticAcid-d6, 4,4'-(2,3-Dimethyl-1,4-butanediyl)bis(1,2-benzenediol), Nordihydro Guaiaretic Acid (mixture of diastereomers), 4-(4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl)benzene-1,2-diol, NORDIHYDROGUAIARETIC ACID [MI], NDGA, Masoprocol, nordihydroguaiaretic acid (ndga), NCGC00015741-06, NORDIHYDROGUAIARETIC ACID [WHO-DD], LOX inhibitor, N/A, Spectrum_001146, nordihydroguajaretic acid, Spectrum5_000735, cid_4534, Oprea1_368609, Dinorguaiaretic acid, dihydro, KBioGR_002349, KBioSS_001626, KBioSS_002352, MLS002153435, MLS006011710, DivK1c_000999, SCHEMBL135976, GTPL4265, BDBM32020, HMS503G19, HY-N0198R, KBio1_000999, KBio2_001626, KBio2_002349, KBio2_004194, KBio2_004917, KBio2_006762, KBio2_007485, KBio3_002828, NDGA (Nordihydroguaiaretic acid), cMAP_000026, NINDS_000999, BP_36, HMS2232L16, HMS3370G10, HMS3649M15, 1,4Dipyrocatechol2,3dimethylbutane, BCP08590, HY-N0198, Nordihydroguaiaretic acid (Standard), Tox21_302171, 4-[4-(3,4-dihydroxyphenyl)-2,3-dimethyl-butyl]benzene-1,2-diol, s3984, STL570288, AKOS003367978, CCG-207935, CS-1431, FN26437, SDCCGSBI-0050852.P002, 2,3Bis(3,4dihydroxyphenylmethyl)butane, IDI1_000999, NDGA - CAS 500-38-9, NORDIHYDROGUAIARETIC ACID [INCI], SMP2_000272, 4,3-Dimethyltetramethylene)dipyrocatechol, NCGC00015741-04, NCGC00015741-05, NCGC00015741-08, NCGC00015741-09, NCGC00015741-13, NCGC00089785-02, NCGC00089785-03, NCGC00255380-01, AC-24202, AS-58406, CAS-500-38-9, NCI60_003992, WLN: QR BQ D1Y1&Y1&1R CQ DQ, XN163193, D0800, NS00013908, 2,3Dimethyl1,4bis(3,4dihydroxyphenyl)butane, 4,4'(2,3Dimethyltetramethylene)dipyrocatechol, Nordihydroguaiaretic acid, >=97.0% (HPLC), .beta.,.delta.-bis(3,4-dihydroxyphenyl)butane, 4,3-Dimethyl-1,4-butanediyl)bis(pyrocatechol), F17140, 1, 4,4'-(2,3-dimethyl-1,4-butanediyl)bis-, Butane, 1,4bis(3,4dihydroxyphenyl)2,3dimethyl, Pyrocatechol, 4,4'(2,3dimethyltetramethylene)di, Pyrocatechol,4'-(2,3-dimethyltetramethylene)di-, 4,4'(2,3Dimethyl1,4butanediyl)bis(pyrocatechol), 4,4'(2,3Dimethyl1,4butanediyl)bis1,2benzenediol, Butane,4-bis(3,4-dihydroxyphenyl)-2,3-dimethyl-, SR-01000003007, Nordihydroguaiaretic acid - mixture of diastereomers, Q7050774, SR-01000003007-2, 1,2Benzenediol, 4,4'(2,3dimethyl1,4butanediyl)bis, 4,4'(2,3Dimethyl1,4butanediyl)bis(1,2benzenediol), BRD-A87130939-001-07-9, Z2065671207, 4,4'-(2,3-Dimethylbutane-1,4-diyl)di(benzene-1,2-diol), beta,gammaDimethylalpha,deltabis(3,4dihydroxyphenyl) butane, beta,gammaDimethylalpha,deltabis(3,4dihydroxyphenyl)butane, PYROCATECHOL,4'- (2,3-DIEMTHYLTETRAMETHYLENE) DI-, 4-[4-(3,4-dihydroxyphenyl)-2,3-dimethyl-butyl]pyrocatechol, .beta.,.gamma.-Dimethyl-.alpha.,.delta.-bis(3,4-dihydroxyphenyl)butane, 4-[4-[3,4-bis(oxidanyl)phenyl]-2,3-dimethyl-butyl]benzene-1,2-diol, Nordihydroguaiaretic acid, >=90% (HPLC), from Larrea divaricata (creosote bush), 4,4'-(2,3-Dimethyl-1,4-butanediyl)bis-1,2-benzenediol, 4,4'-(2,3-Dimethyltetramethyl-ene)dipyrocatechol, Dihydronorguaiaretic acid |
|---|---|
| Topological Polar Surface Area | 80.9 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 22.0 |
| Description | Antioxidant. Formerly approved as a food additive, now banned by FDA (USA) Masoprocol is a novel antineoplastic agent. It is not known exactly how masoprocol works. Laboratory experiments have shown that masoprocol prevents cells similar to the ones found in actinic keratoses from multiplying. Masoprocol was withdrawn from the U.S. market in June 1996. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 303.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P12527, P16050, P18054, Q15722, Q63921, P09917, O62698, P08170, Q9BEG3, P12530, O49150, n.a., P08069, O15296, O62664, P35354, P11511, P46063, P08238, B2RXH2, Q99714, Q9NUW8, P10636, P61981, P00352, Q16665, Q9XUB2, Q9F4F7, P03372, P28482, Q03164, O97447, P15428, P04637, P08684, G5EF15, Q39829, O75164, Q9BHT9, P03070, P38532, Q13951, P11473, Q9UNA4, P11413, O89049, P83916, P39748, Q9Y253, Q9UBT6, P84022, O94782, P48999, P10275, P25094, P08659, O75496, P80244, O94925, Q99700, Q14191, Q13526, Q57TT1, K4CF70, Q13148, P24095, Q03431, P63092, P27695, O95398, P01100, P02766, P37059, P14061, O75762, P0DTD1, K9N7C7, P37840, Q16236, P04792, Q03181, P19838, P05412 |
| Iupac Name | 4-[4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol |
| Prediction Hob | 1.0 |
| Target Id | NPT792, NPT1119, NPT3068, NPT570, NPT1438, NPT1139, NPT441, NPT47, NPT48, NPT149, NPT50, NPT51, NPT94, NPT211, NPT108, NPT282, NPT151, NPT539, NPT109, NPT153, NPT77, NPT1588, NPT1587, NPT346, NPT920 |
| Xlogp | 4.3 |
| Molecular Formula | C18H22O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HCZKYJDFEPMADG-UHFFFAOYSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.172 |
| Rotatable Bond Count | 5.0 |
| State | Solid |
| Logd | 3.588 |
| Synonyms | 1,4-Bis(3,4-dihydroxyphenyl)-2,3-dimethyl-butane, 1,4-Bis(3,4-dihydroxyphenyl)-2,3-dimethylbutane, 2,3-Bis(3,4-dihydroxybenzyl)butane, 2,3-Bis(3,4-dihydroxyphenylmethyl)butane, 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-1, 2-benzenediol, 4,4'-(2,3-Dimethyl-1,4-butanediyl)bis(pyrocatechol), 4,4'-(2,3-Dimethyltetramethylene)dipyrocatechol, Bisdemethyldihyroguaiaretic acid, dihydro-Dinorguaiaretic acid, dihydro-Norguaiaretic acid, Dihydronorguaiaretic acid, NDGA, Nordihydroguaiaretic acid, Nordihydroguairaretic acid, Norhydroguaiaretic acid |
| Compound Name | Nordihydroguaiaretic Acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 302.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 302.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 302.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.503630363636362 |
| Inchi | 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 |
| Smiles | CC(CC1=CC(=C(C=C1)O)O)C(C)CC2=CC(=C(C=C2)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Linum Usitatissimum (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Schisandra Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all