NPASS Natural Product

Natural Product: NPC214610

Natural Product ID:	NPC214610
Common Name:	Azelaic Acid
IUPAC Name:	hydron;nonanedioate
Synonyms:	Azelaic Acid; Azelex; Finacea; Skinoren; ZK-62498
Molecular Formula:	C9H16O4
Standard InCHIKey:	BDJRBEYXGGNYIS-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)
Canonical SMILES:	OC(=O)CCCCCCCC(=O)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO10135	Tripteris microcarpa	Species	Asteraceae	Eukaryota	UNPD*
NPO10515	Angelicae sinensis radix	NA	NA	NA	TCMSP*
NPO10818	Carpobrotus edulis	Species	Aizoaceae	Eukaryota	UNPD*
NPO1103	Dioscorea japonica	Species	Dioscoreaceae	Eukaryota	TM-MC*
NPO11084	Asplenium normale	Species	Aspleniaceae	Eukaryota	UNPD*
NPO11134	Himalaiella deltoidea	Species	Asteraceae	Eukaryota	UNPD*
NPO1136	Ranunculus ternatus	Species	Ranunculaceae	Eukaryota	TM-MC*
NPO11432	Centrolobium tomentosum	Species	Fabaceae	Eukaryota	UNPD*
NPO11578	Aloe vera	Species	Xanthorrhoeaceae	Eukaryota	TM-MC*
NPO11637	Psilostrophe cooperi	Species	Asteraceae	Eukaryota	UNPD*

Showing 1 to 10 of 153 entries

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Biological Activity

Activity Type	# Activity
AC50	2
Others	5
Potency	32

Activity Type	# Activity
Cell Line	1
Individual Protein	24
Others	14

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT10	Individual Protein	Geminin	Homo sapiens	Potency		1258.9	nM	PubChem BioAssay data set
NPT104	Individual Protein	Cerebroside-sulfatase	Homo sapiens	Potency		37933	nM	PubChem BioAssay data set
NPT105	Individual Protein	Muscleblind-like protein 1	Homo sapiens	Potency		205750.2	nM	PubChem BioAssay data set
NPT105	Individual Protein	Muscleblind-like protein 1	Homo sapiens	Potency		4105.3	nM	PubChem BioAssay data set
NPT105	Individual Protein	Muscleblind-like protein 1	Homo sapiens	Potency		19952.6	nM	PubChem BioAssay data set
NPT1569	Individual Protein	Chymotrypsin C	Homo sapiens	Inhibition	<	5	%	14521410
NPT160	Individual Protein	TAR DNA-binding protein 43	Homo sapiens	Potency		11220.2	nM	PubChem BioAssay data set
NPT163	Individual Protein	Nuclear factor NF-kappa-B p105 subunit	Homo sapiens	Potency	=	2.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		29081	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		12589.3	nM	PubChem BioAssay data set

Showing 1 to 10 of 37 entries

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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 NPC214610 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	335
0.1-0.2	6436
0.2-0.3	13296
0.3-0.4	7279
0.4-0.5	2840
0.5-0.6	480
0.6-0.7	120
0.7-0.8	61
0.8-0.85	18
0.85-0.9	11
0.9-0.95	9
0.95-1	4

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Similarity Score	Similarity Level	Natural Product ID
0.6098	Remote Similarity	NPC152759
0.6102	Remote Similarity	NPC234767
0.6102	Remote Similarity	NPC314103
0.6102	Remote Similarity	NPC53642
0.6102	Remote Similarity	NPC470325

Showing 1 to 5 of 200 entries

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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 NPC214610 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	769
0.1-0.2	5049
0.2-0.3	2143
0.3-0.4	801
0.4-0.5	281
0.5-0.6	77
0.6-0.7	21
0.7-0.8	13
0.8-0.85	3
0.85-0.9	1
0.9-0.95	2
0.95-1	1

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.56	Remote Similarity	NPD4222	Approved
0.56	Remote Similarity	NPD3174	Discontinued
0.561	Remote Similarity	NPD8618	Approved
0.5645	Remote Similarity	NPD4224	Phase 2
0.5714	Remote Similarity	NPD2272	Approved

Showing 1 to 5 of 53 entries

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Structure

External Identifiers

PubChem CID	19347555;2266
ChEMBL	CHEMBL1238
ZINC

Physicochemical Properties

Molecular Weight:	188.10
ALogP:	-1.85
MLogP:	2.01
XLogP:	1.713
# Rotatable Bonds:	10
Polar Surface Area:	74.6
# H-Bond Aceptor:	4
# H-Bond Donor:	2
# Rings:	0
# Heavy Atoms:	13

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