NPASS Natural Product

Natural Product: NPC165743

Natural Product ID:	NPC165743
Common Name:	Bionectin A
IUPAC Name:
Synonyms:
Molecular Formula:	C22H18N4O3S2
Standard InCHIKey:	SOXYUWXVVDZFTE-XUJOWKJQSA-N
Standard InCHI:	InChI=1S/C22H18N4O3S2/c1-25-17-16(27)26-19-21(12-7-3-5-9-15(12)24-19,18(28)22(26,20(25)29)31-30-17)13-10-23-14-8-4-2-6-11(13)14/h2-10,17-19,23-24,28H,1H3/t17-,18-,19+,21+,22-/m0/s1
Canonical SMILES:	CN1[C@H]2SS[C@@]3(C1=O)N(C2=O)[C@@H]1[C@]([C@@H]3O)(c2c(N1)cccc2)c1c[nH]c2c1cccc2
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
NPO32932	bionectra byssicola f120	Species	NA	NA				PMID[17190469]

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Biological Activity

Activity Type	# Activity
MIC	6

Activity Type	# Activity
Organism	6

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	10	ug/ml	8984155
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	10	ug/ml	15787455
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	10	ug/ml	23151320
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	30	ug/ml	23151320
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	30	ug/ml	25621853

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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 NPC165743 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	290
0.1-0.2	1827
0.2-0.3	11531
0.3-0.4	12453
0.4-0.5	1815
0.5-0.6	1623
0.6-0.7	1053
0.7-0.8	268
0.8-0.85	12
0.85-0.9	5
0.9-0.95	2
0.95-1	10

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Similarity Score	Similarity Level	Natural Product ID
0.7209	Intermediate Similarity	NPC135601
0.7209	Intermediate Similarity	NPC478077
0.7212	Intermediate Similarity	NPC314957
0.7217	Intermediate Similarity	NPC36405
0.7217	Intermediate Similarity	NPC472027

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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 NPC165743 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	178
0.1-0.2	564
0.2-0.3	1002
0.3-0.4	1916
0.4-0.5	2350
0.5-0.6	2092
0.6-0.7	958
0.7-0.8	100
0.8-0.85	1
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
0.6712	Remote Similarity	NPD8021	Approved
0.6712	Remote Similarity	NPD7394	Phase 2
0.6712	Remote Similarity	NPD8020	Approved
0.6713	Remote Similarity	NPD5322	Clinical (unspecified phase)
0.6718	Remote Similarity	NPD7393	Clinical (unspecified phase)

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Structure

NPC165743 OpenBabel07101718232D 31 37 0 0 1 0 0 0 0 0999 V2000 -2.4032 1.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2984 -0.7886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4018 -3.4704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8805 -0.0697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2029 -3.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3848 -0.6439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6007 -3.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 0.7939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2029 -2.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2382 1.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0533 0.2197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6007 -2.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1898 0.5512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6354 0.9386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4018 -1.6204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6021 0.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8011 1.3875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9934 -1.3673 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2896 -0.6189 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6021 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9133 -1.4640 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8011 -0.4625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1316 1.7143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2095 -0.7156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6021 0.9250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6021 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4032 1.3875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3744 -2.0547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4032 -0.4625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.9250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 4 2 0 0 0 0 2 6 1 0 0 0 0 3 5 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 11 2 0 0 0 0 7 12 2 0 0 0 0 8 14 2 0 0 0 0 9 15 2 0 0 0 0 10 13 2 0 0 0 0 10 23 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 21 1 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 16 26 1 0 0 0 0 16 27 2 0 0 0 0 17 16 1 6 0 0 0 17 25 1 0 0 0 0 17 30 1 0 0 0 0 18 21 1 1 0 0 0 18 22 1 0 0 0 0 18 28 1 0 0 0 0 19 21 1 6 0 0 0 19 24 1 0 0 0 0 19 26 1 0 0 0 0 20 25 1 0 0 0 0 20 29 2 0 0 0 0 21 13 1 1 0 0 0 22 20 1 1 0 0 0 22 26 1 0 0 0 0 22 31 1 0 0 0 0 30 31 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	16099560
ChEMBL	CHEMBL465961
ZINC

Physicochemical Properties

Molecular Weight:	450.08
ALogP:	-1.4176
MLogP:	2.89
XLogP:	1.882
# Rotatable Bonds:	3
Polar Surface Area:	139.27
# H-Bond Aceptor:	7
# H-Bond Donor:	3
# Rings:	5
# Heavy Atoms:	31

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