NPASS Natural Product

Natural Product: NPC304257

Natural Product ID:	NPC304257
Common Name:	Purealidin J
IUPAC Name:	(5R,6S)-N-[2-(2-amino-1H-imidazol-5-yl)ethyl]-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide
Synonyms:	Purealidin J
Molecular Formula:	C15H17Br2N5O4
Standard InCHIKey:	NBOVGEUANNHLCZ-DOMZBBRYSA-N
Standard InCHI:	InChI=1S/C15H17Br2N5O4/c1-25-11-8(16)4-15(12(23)10(11)17)5-9(22-26-15)13(24)19-3-2-7-6-20-14(18)21-7/h4,6,12,23H,2-3,5H2,1H3,(H,19,24)(H3,18,20,21)/t12-,15+/m1/s1
Canonical SMILES:	COC1=C(Br)[C@H]([C@@]2(C=C1Br)ON=C(C2)C(=O)NCCc1c[nH]c(=N)[nH]1)O
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	>	10	ug/ml	23398362
NPT179	Cell Line	A2780	Homo sapiens	ID50	>	10	ug/ml	17190444

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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 NPC304257 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	93
0.1-0.2	707
0.2-0.3	11132
0.3-0.4	17120
0.4-0.5	1688
0.5-0.6	126
0.6-0.7	3
0.7-0.8	10
0.8-0.85	4
0.85-0.9	2
0.9-0.95	2
0.95-1	2

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Similarity Score	Similarity Level	Natural Product ID
0.5613	Remote Similarity	NPC475610
0.5613	Remote Similarity	NPC473249
0.5625	Remote Similarity	NPC477400
0.566	Remote Similarity	NPC471256
0.5671	Remote Similarity	NPC142761

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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 NPC304257 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	87
0.1-0.2	285
0.2-0.3	2137
0.3-0.4	5873
0.4-0.5	754
0.5-0.6	25
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

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.5613	Remote Similarity	NPD7747	Phase 1
0.5613	Remote Similarity	NPD7746	Phase 1
0.5658	Remote Similarity	NPD7624	Clinical (unspecified phase)
0.5658	Remote Similarity	NPD7623	Phase 3

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Structure

NPC304257 OpenBabel07101719152D 26 28 0 0 1 0 0 0 0 0999 V2000 4.0878 0.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3962 -1.6711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4826 -2.0779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0878 0.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1563 -1.9499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2052 -2.2589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0878 0.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0878 -1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0878 -1.6750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7601 -1.8968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1563 -3.5679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 -0.8090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5878 0.9230 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 -2.5411 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -6.4653 -4.5190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6736 -1.4901 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7440 -2.7589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2052 -3.2589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -0.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 -2.5411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6555 -2.8913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5878 -0.8090 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 1 25 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 19 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 15 1 0 0 0 0 6 7 2 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 11 1 0 0 0 0 8 16 1 0 0 0 0 9 13 1 0 0 0 0 9 22 2 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 11 25 1 0 0 0 0 12 15 1 1 0 0 0 12 23 1 0 0 0 0 13 19 1 0 0 0 0 13 24 2 0 0 0 0 14 18 2 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 15 4 1 1 0 0 0 15 26 1 0 0 0 0 22 26 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	10672719
ChEMBL	CHEMBL464285
ZINC

Physicochemical Properties

Molecular Weight:	488.96
ALogP:	-1.5588
MLogP:	1.9
XLogP:	2.044
# Rotatable Bonds:	10
Polar Surface Area:	128.06
# H-Bond Aceptor:	7
# H-Bond Donor:	5
# Rings:	3
# Heavy Atoms:	26

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