acompound

Showing entry for Isotetrandrine

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0001417
Compound Name	Isotetrandrine
Structure
Formula	C38H42N2O6
InchiKey	WVTKBKWTSCPRNU-UHFFFAOYSA-N
SMILES	COC1=CC=C2CC3N(C)CCC4=C3C(OC3=CC5=C(CCN(C)C5CC5=CC=C(OC1=C2)C=C5)C=C3OC)=C(OC)C(OC)=C4
Inchi	InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3
IUPAC	9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,?.1?,12.11?,1?.02?,31.022,33]hexatriaconta-3,5,8(34),9,11,18(33),19,21,24(32),25,27(31),35-dodecaene
Molecular Weight	622.75
Pubchem Id	5422
Chembl Id	CHEMBL367260

Targets of Information Source

DrugBank

n.a

Uniport Id	BXGT Id	Protein Name	Status	Protein Class	Gene	Groups	Target Type
Uniport Id	BXGT Id	Protein Name	Status	Protein Class	Gene	Groups	Target Type

PDB

n.a

Uniport Id	BXGT Id	Protein Name	Status	Protein Class	Gene	Ki nM	ic50 nM	Kd nM	Ka M-1
Uniport Id	BXGT Id	Protein Name	Status	Protein Class	Gene	Ki nM	ic50 nM	Kd nM	Ka M-1

Binding DB

n.a

Uniport Id	BXGT Id	Protein Name	Status	Protein Class	Gene	Ki nM	ic50 nM	Kd nM	EC50 nM
Uniport Id	BXGT Id	Protein Name	Status	Protein Class	Gene	Ki nM	ic50 nM	Kd nM	EC50 nM

CHEMBL

Uniport Id	BXGT Id	Protein Name	Status	Protein Class	Gene	width="10%">Type	Relation	value	Units
Uniport Id	BXGT Id	Protein Name	Status	Protein Class	Gene	Type	Relation	value	Units
Q9NUW8	BXGT021219	Tyrosyl-DNA phosphodiesterase 1	reviewed	Enzyme	TDP1	Potency	-	3662	nM
P97697	BXGT012214	Inositol monophosphatase 1	reviewed	-	Impa1	Potency	'='	1584	nM
Q03164	BXGT012700	Histone-lysine N-methyltransferase 2A	reviewed	-	KMT2A	Potency	'='	28183	nM
O00255	BXGT003903	Menin	reviewed	-	MEN1	Potency	'='	28183	nM
O15296	BXGT004148	Arachidonate 15-lipoxygenase B	reviewed	Enzyme	ALOX15B	Potency	-	12589	nM
P51450	BXGT010847	Nuclear receptor ROR-gamma	reviewed	-	Rorc	Potency	'='	35481	nM
O75604	BXGT005139	Ubiquitin carboxyl-terminal hydrolase 2	reviewed	Enzyme	USP2	Potency	'='	10000	nM
Q9NUW8	BXGT021219	Tyrosyl-DNA phosphodiesterase 1	reviewed	Enzyme	TDP1	Potency	'='	44668	nM

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF00818	Herbs and Spices		Herbs and Spices
BXGF01476	Stephania tetrandra	Stephania tetrandra	Medicinal Plant
BXGF01660	Thalictrum foliolosum	Thalictrum foliolosum	Medicinal Plant
BXGF01736	Cissampelos pareira	Cissampelos pareira	Medicinal Plant
BXGF02209	Aristolochia heterophylla	Aristolochia heterophylla	Others
BXGF02765	Berberis thunbergii	Berberis thunbergii	Medicinal Plant
BXGF03901	Astragalus membranaceus	Astragalus membranaceus	Medicinal Plant
BXGF03913	Aristolochia debilis	Aristolochia debilis	Medicinal Plant
BXGF04941	Thalictrum thunbergii	Thalictrum thunbergii	Medicinal Plant
BXGF05001	Stephania cepharantha	Stephania cepharantha	Medicinal Plant

The compound-realted diseases

Diseases

BXGD Id	Disease Name	CUI Disease Id	Disease Class Name	Number of targets^{?Number of targets related to compound connecting disease, higher numbers indicate the compound is more associated with the disease}