NPASS Natural Product

Natural Product: NPC109968

Natural Product ID:	NPC109968
Common Name:	Purpureamine J
IUPAC Name:	3-[2,6-dibromo-4-[2-[[(2E)-3-(3-bromo-4-methoxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyl]phenoxy]-N,N-dimethylpropan-1-amine oxide
Synonyms:	Purpureamine J
Molecular Formula:	C23H28Br3N3O5
Standard InCHIKey:	FRLHXVVWMAEBOU-VFCFBJKWSA-N
Standard InCHI:	InChI=1S/C23H28Br3N3O5/c1-29(2,32)9-4-10-34-22-18(25)12-16(13-19(22)26)7-8-27-23(30)20(28-31)14-15-5-6-21(33-3)17(24)11-15/h5-6,11-13,31H,4,7-10,14H2,1-3H3,(H,27,30)/b28-20+
Canonical SMILES:	O/N=C(/C(=NCCc1cc(Br)c(c(c1)Br)OCCCN(=O)(C)C)O)Cc1ccc(c(c1)Br)OC
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
NPO33394	druinella sp.	Species	NA	NA		Fujian, China		PMID[12502317]

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Biological Activity

Activity Type	# Activity
Others	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
NPT111	Cell Line	K562	Homo sapiens	ID50	=	5.97	ug/ml	23398362
NPT179	Cell Line	A2780	Homo sapiens	ID50	=	6.77	ug/ml	19715320

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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 NPC109968 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	140
0.1-0.2	1278
0.2-0.3	7554
0.3-0.4	6129
0.4-0.5	9350
0.5-0.6	5996
0.6-0.7	353
0.7-0.8	79
0.8-0.85	4
0.85-0.9	4
0.9-0.95	2
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.6407	Remote Similarity	NPC178466
0.641	Remote Similarity	NPC105999
0.6412	Remote Similarity	NPC471032
0.6412	Remote Similarity	NPC470935
0.6415	Remote Similarity	NPC283079

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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 NPC109968 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	130
0.1-0.2	636
0.2-0.3	1216
0.3-0.4	2337
0.4-0.5	2877
0.5-0.6	1629
0.6-0.7	329
0.7-0.8	7
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
0.6235	Remote Similarity	NPD5756	Phase 2
0.6235	Remote Similarity	NPD1048	Approved
0.6235	Remote Similarity	NPD5295	Discontinued
0.6235	Remote Similarity	NPD5718	Phase 2
0.6242	Remote Similarity	NPD2200	Suspended

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Structure

NPC109968 OpenBabel07101718192D 34 35 0 0 0 0 0 0 0 0999 V2000 1.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6603 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1340 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6603 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6603 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9282 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7942 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9282 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6603 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7942 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6603 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0622 4.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.5981 -0.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.3301 2.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -6.7942 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5263 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5263 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5263 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7942 5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 29 1 0 0 0 0 3 33 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 6 2 0 0 0 0 5 15 1 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 8 27 1 0 0 0 0 9 29 1 0 0 0 0 10 34 1 0 0 0 0 11 15 2 0 0 0 0 11 17 1 0 0 0 0 12 16 2 0 0 0 0 12 18 1 0 0 0 0 13 16 1 0 0 0 0 13 19 2 0 0 0 0 14 15 1 0 0 0 0 14 20 1 0 0 0 0 17 21 2 0 0 0 0 17 24 1 0 0 0 0 18 22 2 0 0 0 0 18 25 1 0 0 0 0 19 22 1 0 0 0 0 19 26 1 0 0 0 0 20 23 1 0 0 0 0 20 28 2 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 23 27 2 3 0 0 0 23 30 1 0 0 0 0 28 31 1 0 0 0 0 29 32 2 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	6400896
ChEMBL	CHEMBL464284
ZINC

Physicochemical Properties

Molecular Weight:	662.96
ALogP:
MLogP:	2.78
XLogP:
# Rotatable Bonds:	20
Polar Surface Area:	100.71
# H-Bond Aceptor:	4
# H-Bond Donor:	2
# Rings:	2
# Heavy Atoms:	34

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