NPASS Natural Product

Natural Product: NPC472194

Natural Product ID:	NPC472194
Common Name:	Nigeglanine
IUPAC Name:	3-methyl-6,7,8,9-tetrahydropyridazino[1,2-a]indazol-10-ium-1-ol
Synonyms:
Molecular Formula:	C12H14N2O
Standard InCHIKey:	FAGBILYNJCYFKA-UHFFFAOYSA-O
Standard InCHI:	InChI=1S/C12H14N2O/c1-9-6-11-10(12(15)7-9)8-13-4-2-3-5-14(11)13/h6-8H,2-5H2,1H3/p+1
Canonical SMILES:	CC1=CC(=O)c2c(=C1)n1CCCC[n+]1c2
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO12297	Nigella sativa	Species	Ranunculaceae	Eukaryota	Seeds			PMID[25299458]

Biological Activity

Activity Type	# Activity
Others	1

Activity Type	# Activity
Cell Line	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT65	Cell Line	HepG2	Homo sapiens	Activity	=	8	%	11549443

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 NPC472194 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	54
0.1-0.2	5368
0.2-0.3	20709
0.3-0.4	4351
0.4-0.5	356
0.5-0.6	45
0.6-0.7	5
0.7-0.8	1
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.7	Intermediate Similarity	NPC476141
0.6796	Remote Similarity	NPC472192
0.6222	Remote Similarity	NPC77890
0.6222	Remote Similarity	NPC267203
0.6222	Remote Similarity	NPC132858
0.6	Remote Similarity	NPC25513
0.5714	Remote Similarity	NPC214125
0.5714	Remote Similarity	NPC320667
0.5604	Remote Similarity	NPC63284

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC472194 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	74
0.1-0.2	571
0.2-0.3	5515
0.3-0.4	2847
0.4-0.5	141
0.5-0.6	12
0.6-0.7	1
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6222	Remote Similarity	NPD529	Approved
0.5769	Remote Similarity	NPD210	Approved
0.5769	Remote Similarity	NPD211	Approved
0.5745	Remote Similarity	NPD5115	Clinical (unspecified phase)
0.5698	Remote Similarity	NPD3709	Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID	11277543
ChEMBL	CHEMBL3344049
ZINC

Physicochemical Properties

Molecular Weight:	203.12
ALogP:	-1.6676
MLogP:	2.45
XLogP:	0.833
# Rotatable Bonds:	1
Polar Surface Area:	24.75
# H-Bond Aceptor:	2
# H-Bond Donor:	1
# Rings:	3
# Heavy Atoms:	15

Download Data

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General Info & Identifiers & Properties
Structure MOL file
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