NPASS Natural Product

Natural Product: NPC1608

Natural Product ID:	NPC1608
Common Name:	n.a.
IUPAC Name:
Synonyms:	5-Methoxymaculine
Molecular Formula:	C14H11NO5
Standard InCHIKey:	GJMFVFKPADGXCP-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C14H11NO5/c1-16-11-7-3-4-18-14(7)15-8-5-9-12(20-6-19-9)13(17-2)10(8)11/h3-5H,6H2,1-2H3
Canonical SMILES:	COc1c2OCOc2cc2c1c(OC)c1c(n2)occ1
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO20206	Oricia suaveolens	Species	Rutaceae	Eukaryota				PMID[18950230]
NPO29436	Vepris punctata	Species	Rutaceae	Eukaryota	wood	Madagascar rainforest		PMID[12713408]

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Biological Activity

Activity Type	# Activity
IC50	2

Activity Type	# Activity
Cell Line	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT179	Cell Line	A2780	Homo sapiens	IC50	=	2.8	ug/ml	19132934
NPT81	Cell Line	A549	Homo sapiens	IC50	=	7900	nM	22934671

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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 NPC1608 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	474
0.1-0.2	2685
0.2-0.3	8290
0.3-0.4	4344
0.4-0.5	6785
0.5-0.6	7405
0.6-0.7	799
0.7-0.8	89
0.8-0.85	3
0.85-0.9	9
0.9-0.95	5
0.95-1	1

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Similarity Score	Similarity Level	Natural Product ID
0.6777	Remote Similarity	NPC114468
0.6777	Remote Similarity	NPC39500
0.6778	Remote Similarity	NPC39679
0.678	Remote Similarity	NPC119818
0.678	Remote Similarity	NPC328700

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Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC1608 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	359
0.1-0.2	752
0.2-0.3	1268
0.3-0.4	2078
0.4-0.5	2727
0.5-0.6	1608
0.6-0.7	338
0.7-0.8	31
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6312	Remote Similarity	NPD1852	Discontinued
0.6316	Remote Similarity	NPD5726	Clinical (unspecified phase)
0.6316	Remote Similarity	NPD8358	Approved
0.6318	Remote Similarity	NPD4995	Approved
0.6318	Remote Similarity	NPD4996	Approved

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Structure

External Identifiers

PubChem CID	637256
ChEMBL	CHEMBL461610
ZINC

Physicochemical Properties

Molecular Weight:	273.06
ALogP:	-0.5604
MLogP:	2.34
XLogP:	1.107
# Rotatable Bonds:	4
Polar Surface Area:	62.95
# H-Bond Aceptor:	1
# H-Bond Donor:	0
# Rings:	4
# Heavy Atoms:	20

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