NPASS Natural Product

Natural Product: NPC472192

Natural Product ID:	NPC472192
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C18H20N2O3
Standard InCHIKey:	OVLDHOAUOKJCIX-SFHVURJKSA-O
Standard InCHI:	InChI=1S/C18H20N2O3/c1-18(23)10-14-16(15(22)11-18)17(12-4-6-13(21)7-5-12)20-9-3-2-8-19(14)20/h4-7,23H,2-3,8-11H2,1H3/p+1/t18-/m0/s1
Canonical SMILES:	O=C1C=CC(=c2n3CCCC[n+]3c3c2C(=O)C[C@@](C3)(C)O)C=C1
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	%	25147619

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 NPC472192 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	72
0.1-0.2	508
0.2-0.3	7493
0.3-0.4	19004
0.4-0.5	3618
0.5-0.6	190
0.6-0.7	4
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	Natural Product ID
0.6796	Remote Similarity	NPC472194
0.6218	Remote Similarity	NPC34193
0.6083	Remote Similarity	NPC314792
0.6048	Remote Similarity	NPC24596
0.5935	Remote Similarity	NPC9436
0.5918	Remote Similarity	NPC201899
0.5918	Remote Similarity	NPC471674
0.5882	Remote Similarity	NPC475610
0.5878	Remote Similarity	NPC471673
0.5862	Remote Similarity	NPC236322
0.5827	Remote Similarity	NPC72688
0.5806	Remote Similarity	NPC87919
0.5806	Remote Similarity	NPC133420
0.5789	Remote Similarity	NPC476141
0.5772	Remote Similarity	NPC251884
0.576	Remote Similarity	NPC185929
0.5748	Remote Similarity	NPC175585
0.5714	Remote Similarity	NPC176773
0.5652	Remote Similarity	NPC96010
0.5652	Remote Similarity	NPC317654
0.5649	Remote Similarity	NPC176336

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC472192 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	83
0.1-0.2	297
0.2-0.3	1988
0.3-0.4	5433
0.4-0.5	1318
0.5-0.6	42
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	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.5746	Remote Similarity	NPD7739	Clinical (unspecified phase)
0.5704	Remote Similarity	NPD7623	Phase 3
0.5704	Remote Similarity	NPD7624	Clinical (unspecified phase)

Structure

NPC472192 OpenBabel07101718332D 23 26 0 0 1 0 0 0 0 0999 V2000 3.5085 -2.4862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6180 1.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3601 1.6942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9706 -2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8366 -0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8366 -2.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7026 -1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2872 1.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6691 0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4563 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0962 -2.5602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9706 -1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7026 -2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4781 -0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1180 -2.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 -1.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1045 -0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7653 -1.8171 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9781 0.2079 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5686 -2.9945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4489 -3.0955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7164 -1.5081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 4 6 2 0 0 0 0 4 12 1 0 0 0 0 5 7 2 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 13 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 14 1 0 0 0 0 10 18 1 0 0 0 0 11 15 1 0 0 0 0 11 18 1 0 0 0 0 12 17 2 3 0 0 0 13 21 2 0 0 0 0 14 16 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 22 2 0 0 0 0 16 17 1 0 0 0 0 17 20 1 0 0 0 0 18 1 1 1 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 M CHG 1 19 1 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL3344046
ZINC

Physicochemical Properties

Molecular Weight:	313.16
ALogP:	-2.3466
MLogP:	2.89
XLogP:	-0.061
# Rotatable Bonds:	2
Polar Surface Area:	62.05
# H-Bond Aceptor:	4
# H-Bond Donor:	2
# Rings:	4
# Heavy Atoms:	23

Download Data

Data Type	Select
General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
Similar NPs/Drugs