TRITOQUALINE


Synonyms	Hypostamin Hypostamine Inhibostamin L-554 Livalfa MCI-5011 Tritocaline Tritoqualine
Status
Molecule Category	UNKNOWN
ATC	R06AX21
UNII	F4MW5166YH


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

Structure


InChI Key	IRGJVQIJENCTQF-UHFFFAOYSA-N
Smiles	CCOc1c(N)c2c(c(OCC)c1OCC)C(C1c3c(cc4c(c3OC)OCO4)CCN1C)OC2=O
InChI	InChI=1S/C26H32N2O8/c1-6-31-23-17-16(18(27)24(32-7-2)25(23)33-8-3)26(29)36-21(17)19-15-13(9-10-28(19)4)11-14-20(22(15)30-5)35-12-34-14/h11,19,21H,6-10,12,27H2,1-5H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C26H32N2O8
Molecular Weight	500.55
AlogP	3.64
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	8.0
Polar Surface Area	110.94
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	36.0

Assay Description	Organism	Bioactivity	Reference
Inhibition of recombinant human HDC (1 to 512 residues) expressed in Escherichia coli BL21 (DE3) pLysS assessed as reduction in [14C]CO2 production from L-[U-14C]histidine at 10 uM relative to untreated control	Homo sapiens	36.54 %		Inhibition of recombinant human HDC (1 to 512 residues) expressed in Escherichia coli BL21 (DE3) pLysS assessed as reduction in [14C]CO2 production from L-[U-14C]histidine at 10 uM relative to untreated control	Homo sapiens	27.92 %		Inhibition of recombinant human HDC (1 to 512 residues) expressed in Escherichia coli BL21 (DE3) pLysS assessed as reduction in [14C]CO2 production from L-[U-14C]histidine at 10 uM relative to untreated control	Homo sapiens	17.54 %

Related Entries

Cross References

Resources	Reference
ChEBI	135802
ChEMBL	CHEMBL2104445
DrugBank	DB13711
DrugCentral	2765
FDA SRS	F4MW5166YH
Human Metabolome Database	HMDB0240249
PubChem	72145
SureChEMBL	SCHEMBL28974

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).