NPASS Natural Product

Natural Product: NPC325268

Natural Product ID:	NPC325268
Common Name:	Nitensidine E
IUPAC Name:	6-methyl-6-[(1E)-4-methylpenta-1,3-dienyl]-4,5-dihydro-1H-pyrimidin-2-amine
Synonyms:	Nitensidine E
Molecular Formula:	C11H19N3
Standard InCHIKey:	HESWCJDXWDNXCR-GQCTYLIASA-N
Standard InCHI:	InChI=1S/C11H19N3/c1-9(2)5-4-6-11(3)7-8-13-10(12)14-11/h4-6H,7-8H2,1-3H3,(H3,12,13,14)/b6-4+
Canonical SMILES:	CC(=C/C=C/C1(C)CCNC(=N)N1)C
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
NPO10824	Pterogyne nitens	Species	Fabaceae	Eukaryota				PMID[19159272]
NPO10824	Pterogyne nitens	Species	Fabaceae	Eukaryota	Leaves			PMID[19159272]

Biological Activity

Activity Type	# Activity
IC50	4
MIC	6

Activity Type	# Activity
Cell Line	4
Organism	6

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT116	Cell Line	HL-60	Homo sapiens	IC50	=	3.6	ug/ml	19159272
NPT180	Cell Line	HCT-8	Homo sapiens	IC50	>	5	ug/ml	19159272
NPT400	Cell Line	MDA-MB-435	Homo sapiens	IC50	>	5	ug/ml	19159272
NPT399	Cell Line	SF-295	Homo sapiens	IC50	=	4.9	ug/ml	19159272
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	32	ug/ml	25089583
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	16	ug/ml	25089583
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	8	ug/ml	25089583

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 NPC325268 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	200
0.1-0.2	15776
0.2-0.3	12907
0.3-0.4	1717
0.4-0.5	248
0.5-0.6	32
0.6-0.7	6
0.7-0.8	3
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
0.7667	Intermediate Similarity	NPC153280
0.7333	Intermediate Similarity	NPC32934
0.7119	Intermediate Similarity	NPC188989
0.6707	Remote Similarity	NPC471867
0.661	Remote Similarity	NPC253366
0.661	Remote Similarity	NPC97568
0.6296	Remote Similarity	NPC57599
0.623	Remote Similarity	NPC223653
0.6119	Remote Similarity	NPC39250
0.5696	Remote Similarity	NPC93070

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC325268 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	174
0.1-0.2	1067
0.2-0.3	5580
0.3-0.4	2067
0.4-0.5	241
0.5-0.6	30
0.6-0.7	2
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
0.6393	Remote Similarity	NPD9674	Approved
0.6393	Remote Similarity	NPD9675	Approved
0.5795	Remote Similarity	NPD305	Approved
0.5795	Remote Similarity	NPD304	Approved
0.5733	Remote Similarity	NPD1097	Approved
0.5733	Remote Similarity	NPD1098	Approved
0.5714	Remote Similarity	NPD543	Clinical (unspecified phase)
0.5604	Remote Similarity	NPD9	Approved
0.5604	Remote Similarity	NPD297	Approved

Structure

External Identifiers

PubChem CID	45267913
ChEMBL	CHEMBL561705
ZINC

Physicochemical Properties

Molecular Weight:	193.16
ALogP:	1.4327
MLogP:	2.34
XLogP:	2.536
# Rotatable Bonds:	5
Polar Surface Area:	47.91
# H-Bond Aceptor:	3
# H-Bond Donor:	3
# Rings:	1
# Heavy Atoms:	14

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