NPASS Natural Product

Natural Product: NPC229

Natural Product ID:	NPC229
Common Name:	Ligustrazine Hydrochloride
IUPAC Name:	2,3,5,6-tetramethylpyrazine;hydrochloride
Synonyms:	Ligustrazine HCl
Molecular Formula:	C8H12N2.ClH
Standard InCHIKey:	RQKFOGXUTRDQPB-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C8H12N2.ClH/c1-5-6(2)10-8(4)7(3)9-5;/h1-4H3;1H
Canonical SMILES:	Cc1nc(C)c(nc1C)C.Cl
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO18176	Ephedra sinica	Species	Ephedraceae	Eukaryota	HerDing*
NPO24124	Curcuma longa	Species	Zingiberaceae	Eukaryota	HerDing*
NPO25209	Curcuma aromatica	Species	Zingiberaceae	Eukaryota	HerDing*
NPO27018	Cynomorium songaricum	Species	Cynomoriaceae	Eukaryota	HerDing*
NPO28019	Oleum curcumae	NA	NA	NA	HerDing*
NPO31073	Ligusticum chuanxiong	Species	Apiaceae	Eukaryota	HerDing*
NPO6583	Clematis chinensis	Species	Ranunculaceae	Eukaryota	HerDing*

Biological Activity

Activity Type	# Activity
Others	2

Activity Type	# Activity
Individual Protein	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT108	Individual Protein	Estrogen receptor alpha	Homo sapiens	Activity	=	40.68	%	22137340
NPT108	Individual Protein	Estrogen receptor alpha	Homo sapiens	Activity	=	39.18	%	22137340

Similar Natural Products in NPASS

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

● The left chart: Distribution of similarity level between NPC229 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	11568
0.1-0.2	15597
0.2-0.3	2853
0.3-0.4	790
0.4-0.5	68
0.5-0.6	6
0.6-0.7	3
0.7-0.8	3
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC284039
0.7714	Intermediate Similarity	NPC270637
0.7571	Intermediate Similarity	NPC204104
0.7324	Intermediate Similarity	NPC100312
0.679	Remote Similarity	NPC277608
0.679	Remote Similarity	NPC262236
0.675	Remote Similarity	NPC76536

Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC229 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	606
0.1-0.2	4239
0.2-0.3	3406
0.3-0.4	816
0.4-0.5	85
0.5-0.6	8
0.6-0.7	0
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	1

Similarity Score	Similarity Level	Drug ID	Developmental Stage
1.0	High Similarity	NPD9394	Clinical (unspecified phase)
0.5934	Remote Similarity	NPD9472	Phase 3
0.5862	Remote Similarity	NPD8835	Approved
0.5604	Remote Similarity	NPD9101	Discontinued

Structure

External Identifiers

PubChem CID	156709;45108167
ChEMBL	CHEMBL1939729
ZINC

Physicochemical Properties

Molecular Weight:	136.10
ALogP:	1.758
MLogP:	2.12
XLogP:	1.992
# Rotatable Bonds:	4
Polar Surface Area:	25.78
# H-Bond Aceptor:	2
# H-Bond Donor:	0
# Rings:	1
# Heavy Atoms:	10

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