NPASS Natural Product

Natural Product: NPC174607

Natural Product ID:	NPC174607
Common Name:	Purealidin S
IUPAC Name:	(5S,6R)-7,9-dibromo-N-[2-[2,6-dibromo-4-[3-(methylamino)propoxy]phenyl]ethyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide
Synonyms:	Purealidin S
Molecular Formula:	C22H25Br4N3O5
Standard InCHIKey:	MCJBTHQUQKFFBA-RBBKRZOGSA-N
Standard InCHI:	InChI=1S/C22H25Br4N3O5/c1-27-5-3-7-33-12-8-14(23)13(15(24)9-12)4-6-28-21(31)17-11-22(34-29-17)10-16(25)19(32-2)18(26)20(22)30/h8-10,20,27,30H,3-7,11H2,1-2H3,(H,28,31)/t20-,22+/m0/s1
Canonical SMILES:	CNCCCOc1cc(Br)c(c(c1)Br)CCNC(=O)C1=NO[C@@]2(C1)C=C(Br)C(=C([C@@H]2O)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	=	6.02	ug/ml	23972215
NPT179	Cell Line	A2780	Homo sapiens	ID50	=	7.44	ug/ml	19223629

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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 NPC174607 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	171
0.1-0.2	1108
0.2-0.3	4988
0.3-0.4	8163
0.4-0.5	8511
0.5-0.6	7578
0.6-0.7	340
0.7-0.8	16
0.8-0.85	7
0.85-0.9	2
0.9-0.95	4
0.95-1	1

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Similarity Score	Similarity Level	Natural Product ID
0.6216	Remote Similarity	NPC473804
0.6219	Remote Similarity	NPC475120
0.622	Remote Similarity	NPC149962
0.6221	Remote Similarity	NPC14390
0.6226	Remote Similarity	NPC214368

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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 NPC174607 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	136
0.1-0.2	551
0.2-0.3	1049
0.3-0.4	2450
0.4-0.5	2991
0.5-0.6	1764
0.6-0.7	219
0.7-0.8	1
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
0.602	Remote Similarity	NPD4581	Clinical (unspecified phase)
0.6021	Remote Similarity	NPD7523	Phase 3
0.6021	Remote Similarity	NPD6031	Approved
0.6021	Remote Similarity	NPD6030	Approved
0.6022	Remote Similarity	NPD3530	Approved

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Structure

NPC174607 OpenBabel07101718322D 34 36 0 0 1 0 0 0 0 0999 V2000 4.0579 -6.6901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5116 -2.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2836 -4.0539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7514 0.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8769 -4.9675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1582 1.8182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6958 -3.2449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5203 -1.6269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9215 -0.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9135 -0.5933 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 3.5148 -1.5224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3392 0.0957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9325 -0.8179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3337 0.2002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7796 -1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1691 1.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 -0.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7796 0.9067 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5759 2.5227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9135 0.4067 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9380 -0.9224 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.7405 1.1137 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.7796 -2.0933 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.5116 0.9067 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.4647 -5.7765 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5704 2.6272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6691 0.7431 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7796 1.9067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0119 3.3317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5116 -1.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1026 -2.3314 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 27 1 0 0 0 0 2 32 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 7 33 1 0 0 0 0 8 12 2 0 0 0 0 8 14 1 0 0 0 0 9 12 1 0 0 0 0 9 15 2 0 0 0 0 10 16 2 0 0 0 0 11 17 1 0 0 0 0 11 22 1 0 0 0 0 12 33 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 16 19 1 0 0 0 0 16 25 1 0 0 0 0 17 21 1 0 0 0 0 17 29 2 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 18 26 1 0 0 0 0 19 32 1 0 0 0 0 20 22 1 6 0 0 0 20 30 1 0 0 0 0 21 28 1 0 0 0 0 21 31 2 0 0 0 0 22 10 1 6 0 0 0 22 34 1 0 0 0 0 29 34 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	10101466
ChEMBL	CHEMBL464838
ZINC

Physicochemical Properties

Molecular Weight:	726.85
ALogP:	0.9949
MLogP:	2.56
XLogP:	4.113
# Rotatable Bonds:	18
Polar Surface Area:	101.41
# H-Bond Aceptor:	5
# H-Bond Donor:	3
# Rings:	3
# Heavy Atoms:	34

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