NPASS Natural Product

Natural Product: NPC125416

Natural Product ID:	NPC125416
Common Name:	Chlorhexidine
IUPAC Name:	2-[6-[[amino-[(E)-[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine
Synonyms:	Avagard; Chlorhexidine; Exidine; Hibistat
Molecular Formula:	C22H30Cl2N10
Standard InCHIKey:	GHXZTYHSJHQHIJ-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C22H30Cl2N10/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34)
Canonical SMILES:	N=C(NC(=N)Nc1ccc(cc1)Cl)NCCCCCCNC(=N)NC(=N)Nc1ccc(cc1)Cl
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Show entries

Search:

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Reference
NPO13341	Bryopsis pennata	Species	Bryopsidaceae	Eukaryota		Hawaiian	PMID[19916528]
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	saliva		PMID[12097436]
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	blood		PMID[21059682]
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	urine		PMID[21059682]
NPO26327	Chaenomeles sinensis	Species	Rosaceae	Eukaryota			TCMID*

Showing 1 to 5 of 5 entries

Previous1Next

Biological Activity

Activity Type	# Activity
AC50	22
EC50	10
IC50	44
Ki	2
MIC	34
Others	48
Potency	294

Activity Type	# Activity
Cell Line	37
Individual Protein	134
Organism	79
Others	204

Show entries

Search:

Target ID	Target Type	Target Name	Target Organism	Activity Type	Value	Unit	Reference
NPT10	Individual Protein	Geminin	Homo sapiens	Potency	29092.9	nM	PubChem BioAssay data set
NPT10	Individual Protein	Geminin	Homo sapiens	Potency	33498.3	nM	PubChem BioAssay data set
NPT101	Individual Protein	Glucagon-like peptide 1 receptor	Homo sapiens	Potency	10000	nM	PubChem BioAssay data set
NPT102	Individual Protein	Interleukin-8	Homo sapiens	Potency	74978	nM	PubChem BioAssay data set
NPT103	Individual Protein	Nuclear receptor ROR-gamma	Homo sapiens	Potency	26603.2	nM	PubChem BioAssay data set
NPT106	Individual Protein	Peroxisome proliferator-activated receptor delta	Homo sapiens	Potency	63095.7	nM	PubChem BioAssay data set
NPT106	Individual Protein	Peroxisome proliferator-activated receptor delta	Homo sapiens	Potency	44668.4	nM	PubChem BioAssay data set
NPT106	Individual Protein	Peroxisome proliferator-activated receptor delta	Homo sapiens	Potency	54611.8	nM	PubChem BioAssay data set
NPT106	Individual Protein	Peroxisome proliferator-activated receptor delta	Homo sapiens	Potency	38662.2	nM	PubChem BioAssay data set
NPT106	Individual Protein	Peroxisome proliferator-activated receptor delta	Homo sapiens	Potency	54430.5	nM	PubChem BioAssay data set

Showing 1 to 10 of 327 entries

Previous1 2 3 4 5…33Next

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 NPC125416 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	1449
0.1-0.2	10773
0.2-0.3	12741
0.3-0.4	4077
0.4-0.5	1566
0.5-0.6	258
0.6-0.7	21
0.7-0.8	4
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Show entries

Search:

Similarity Score	Similarity Level	Natural Product ID
0.5605	Remote Similarity	NPC143872
0.561	Remote Similarity	NPC470203
0.561	Remote Similarity	NPC92689
0.5621	Remote Similarity	NPC2823
0.5641	Remote Similarity	NPC307456

Showing 1 to 5 of 62 entries

Previous1 2 3 4 5…13Next

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC125416 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	342
0.1-0.2	1061
0.2-0.3	1310
0.3-0.4	2669
0.4-0.5	2717
0.5-0.6	897
0.6-0.7	132
0.7-0.8	24
0.8-0.85	2
0.85-0.9	2
0.9-0.95	2
0.95-1	3

Show entries

Search:

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.5912	Remote Similarity	NPD2396	Approved
0.5912	Remote Similarity	NPD152	Suspended
0.5915	Remote Similarity	NPD2840	Approved
0.5921	Remote Similarity	NPD4347	Clinical (unspecified phase)
0.5923	Remote Similarity	NPD458	Approved

Showing 1 to 5 of 200 entries

Previous1 2 3 4 5…40Next

Structure

CID125416 OpenBabel06191715482D 34 35 0 0 0 0 0 0 0 0999 V2000 -6.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9904 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1244 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1244 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2583 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9904 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2583 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8564 -8.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.2583 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 -6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 5 9 1 0 0 0 0 5 15 2 0 0 0 0 6 10 2 0 0 0 0 6 15 1 0 0 0 0 7 11 1 0 0 0 0 7 16 2 0 0 0 0 8 12 2 0 0 0 0 8 16 1 0 0 0 0 9 17 2 0 0 0 0 10 17 1 0 0 0 0 11 18 2 0 0 0 0 12 18 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 25 2 0 0 0 0 19 29 1 0 0 0 0 19 33 1 0 0 0 0 20 26 2 0 0 0 0 20 30 1 0 0 0 0 20 34 1 0 0 0 0 21 27 2 0 0 0 0 21 31 1 0 0 0 0 21 33 1 0 0 0 0 22 28 2 0 0 0 0 22 32 1 0 0 0 0 22 34 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	88536661;5360566;2713;9552079;5353524
ChEMBL	CHEMBL790
ZINC

Physicochemical Properties

Molecular Weight:	504.20
ALogP:	-0.4956
MLogP:	2.56
XLogP:	6.994
# Rotatable Bonds:	19
Polar Surface Area:	167.58
# H-Bond Aceptor:	10
# H-Bond Donor:	10
# Rings:	2
# Heavy Atoms:	34

Download Data

Data Type	Select
General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
Similar NPs/Drugs