NPASS Natural Product

Natural Product: NPC314800

Natural Product ID:	NPC314800
Common Name:	Holomycin
IUPAC Name:	N-(5-oxo-4H-dithiolo[4,3-b]pyrrol-6-yl)acetamide
Synonyms:	Holomycin
Molecular Formula:	C7H6N2O2S2
Standard InCHIKey:	HBUNPJGMNVQSBX-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C7H6N2O2S2/c1-3(10)8-5-6-4(2-12-13-6)9-7(5)11/h2H,1H3,(H,8,10)(H,9,11)
Canonical SMILES:	CC(=Nc1c(O)nc2c1ssc2)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	BGC0000373 ;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO22109.2	Streptomyces clavuligerus atcc 27064	Subspecies	Streptomycetaceae	Bacteria	StreptomeDB*
NPO22109.8	Streptomyces clavuligerus np1	Subspecies	Streptomycetaceae	Bacteria	StreptomeDB*
NPO22109.1	Streptomyces clavuligerus (nrrl3585 atcc27064)	Subspecies	Streptomycetaceae	Bacteria	StreptomeDB*
NPO6232	Streptomyces griseus	Species	Streptomycetaceae	Bacteria	StreptomeDB*
NPO10330.1	Streptomyces coelicolor (pvr-hol1)	Subspecies	Streptomycetaceae	Bacteria	StreptomeDB*
NPO22109	Streptomyces clavuligerus	Species	Streptomycetaceae	Bacteria	StreptomeDB*

Biological Activity

Activity Type	# Activity
IC50	1
MIC	1
Others	2

Activity Type	# Activity
Organism	3
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT17	Organism	Staphylococcus epidermidis	Staphylococcus epidermidis	MIC	=	12.5	ug/ml	17606690
NPT17	Organism	Staphylococcus epidermidis	Staphylococcus epidermidis	MBC	=	50	ug/ml	17606690
NPT17	Organism	Staphylococcus epidermidis	Staphylococcus epidermidis	Ratio	=	4		17606690
NPT2	Others	Unspecified		IC50	>	100	ug/ml	17606690

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 NPC314800 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	22
0.1-0.2	24611
0.2-0.3	5712
0.3-0.4	463
0.4-0.5	72
0.5-0.6	4
0.6-0.7	5
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.6716	Remote Similarity	NPC40598
0.6522	Remote Similarity	NPC316309
0.6324	Remote Similarity	NPC477864
0.625	Remote Similarity	NPC477862
0.6164	Remote Similarity	NPC477863
0.5818	Remote Similarity	NPC145077
0.5763	Remote Similarity	NPC282097

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC314800 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	44
0.1-0.2	5168
0.2-0.3	3596
0.3-0.4	324
0.4-0.5	29
0.5-0.6	0
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

Similarity Score	Similarity Level	Drug ID	Developmental Stage
		NPD

Structure

External Identifiers

PubChem CID	10262683
ChEMBL	CHEMBL476226
ZINC

Physicochemical Properties

Molecular Weight:	213.99
ALogP:	0.1021
MLogP:	1.57
XLogP:	0.796
# Rotatable Bonds:	4
Polar Surface Area:	115.78
# H-Bond Aceptor:	4
# H-Bond Donor:	2
# Rings:	2
# Heavy Atoms:	13

Download Data

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