MASOPROCOL


Trade Names	ACTINEX
Synonyms	Actinex CHX-100 INSM-18 MESO-NDGA Masoprocol Meso-nordihydroguaiaretic acid NSC-4291 NSC-682984 Nordihydroguaiaretic acid
Status
Molecule Category	UNKNOWN
ATC	L01XX10
UNII	7BO8G1BYQU
EPA CompTox	DTXSID5045178


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	HCZKYJDFEPMADG-TXEJJXNPSA-N
Smiles	C[C@H](Cc1ccc(O)c(O)c1)[C@@H](C)Cc1ccc(O)c(O)c1
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/t11-,12+

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C18H22O4
Molecular Weight	302.37
AlogP	3.57
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	5.0
Polar Surface Area	80.92
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	22.0

Related Entries

Cross References

Resources	Reference
ChEBI	73468
ChEMBL	CHEMBL313972
DrugBank	DB00179
DrugCentral	1637
FDA SRS	7BO8G1BYQU
Human Metabolome Database	HMDB0014325
KEGG	C10719
PharmGKB	PA164746493
PubChem	71398
SureChEMBL	SCHEMBL3818
ZINC	ZINC000000012342

CONTENTS


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).