Details of the Drug

General Information of Drug (ID: DM9S5DV)

Drug Name

TASPINE

Synonyms

Taspine; Thaspine; 602-07-3; UNII-V53XN9L07O; V53XN9L07O; CHEMBL470867; 74578-01-1; 1-(2-(Dimethylamino)ethyl)-3,8-dimethoxychromeno[5,4,3-cde]chromene-5,10-dione; NSC76022; NSC618155; NSC-76022; 1-(2-(Dimethylamino)ethyl)-3,8-dimethoxychromeno(5,4,3-cde)chromene-5,10-dione hydrochloride; Taspin; AC1L4Y9B; ZINC1702514; NSC688259; BDBM50241808; AKOS027326755; NSC 688259; NSC-688259; 2-dimethylaminoethyl(dimethoxy)[ ]dione; NCI60_041671; NCI60_031857; FT-0674816

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

369.4

Logarithm of the Partition Coefficient (xlogp)

2.8

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C20H19NO6
IUPAC Name: 5-[2-(dimethylamino)ethyl]-7,14-dimethoxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaene-3,10-dione
Canonical SMILES: CN(C)CCC1=CC(=C2C3=C1C(=O)OC4=C(C=CC(=C34)C(=O)O2)OC)OC
InChI: InChI=1S/C20H19NO6/c1-21(2)8-7-10-9-13(25-4)18-16-14(10)20(23)27-17-12(24-3)6-5-11(15(16)17)19(22)26-18/h5-6,9H,7-8H2,1-4H3
InChIKey: MTAWKURMWOXCEO-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 215159
CAS Number: 602-07-3
TTD ID: D0L0ZH

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Acetylcholinesterase (AChE)	TT1RS9F	ACES_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Acetylcholinesterase (AChE)	DTT	ACHE	6.39E-02	-1.07	-1.15

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Taspine: bioactivity-guided isolation and molecular ligand-target insight of a potent acetylcholinesterase inhibitor from Magnolia x soulangiana. J Nat Prod. 2006 Sep;69(9):1341-6.