NPASS Natural Product

Natural Product: NPC171736

Natural Product ID:	NPC171736
Common Name:	Behenic Acid
IUPAC Name:	docosanoic acid
Synonyms:	Behenic Acid; Docosanoic Acid
Molecular Formula:	C22H44O2
Standard InCHIKey:	UKMSUNONTOPOIO-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C22H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-21H2,1H3,(H,23,24)
Canonical SMILES:	CCCCCCCCCCCCCCCCCCCCCC(=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
NPO10000	Rehmanniae radix praeparata	NA	NA	NA	TCMSP*
NPO10177	Eria linearifolia	Species	Orchidaceae	Eukaryota	UNPD*
NPO10588	Diploschistes violarius	Species	Graphidaceae	Eukaryota	UNPD*
NPO10906	Pinus koraiensis	Species	Pinaceae	Eukaryota	TM-MC*
NPO11014	Allium tuberosum	Species	Amaryllidaceae	Eukaryota	TM-MC*
NPO11021	Moringa oleifera	Species	Moringaceae	Eukaryota	UNPD*
NPO11172	Lepidii semen descurainiae semen	NA	NA	NA	TCMSP*
NPO11317	Tetradenia fruticosa	Species	Lamiaceae	Eukaryota	UNPD*
NPO1136	Ranunculus ternatus	Species	Ranunculaceae	Eukaryota	TM-MC*
NPO11578	Aloe vera	Species	Xanthorrhoeaceae	Eukaryota	TM-MC*

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Biological Activity

Activity Type	# Activity
IC50	3
MIC	5

Activity Type	# Activity
Individual Protein	3
Organism	5

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT106	Individual Protein	Peroxisome proliferator-activated receptor delta	Homo sapiens	IC50	=	30000	nM	10.1007/s00044-012-0285-6
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	50	ug	21813280
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	50	ug	21813280
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	50	ug	21813280
NPT20	Organism	Candida albicans	Candida albicans	MIC	=	50	ug	21813280
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	MIC	=	50	ug	21813280
NPT866	Individual Protein	Peroxisome proliferator-activated receptor alpha	Homo sapiens	IC50	=	30000	nM	10.1007/s00044-012-0285-6
NPT99	Individual Protein	Peroxisome proliferator-activated receptor gamma	Homo sapiens	IC50	=	30000	nM	10.1007/s00044-012-0285-6

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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 NPC171736 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	248
0.1-0.2	5799
0.2-0.3	12952
0.3-0.4	7405
0.4-0.5	3515
0.5-0.6	678
0.6-0.7	167
0.7-0.8	69
0.8-0.85	16
0.85-0.9	20
0.9-0.95	13
0.95-1	7

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Similarity Score	Similarity Level	Natural Product ID
0.6429	Remote Similarity	NPC49615
0.6429	Remote Similarity	NPC7814
0.6441	Remote Similarity	NPC68343
0.6441	Remote Similarity	NPC328089
0.6441	Remote Similarity	NPC314103

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 NPC171736 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	571
0.1-0.2	4926
0.2-0.3	2352
0.3-0.4	857
0.4-0.5	319
0.5-0.6	92
0.6-0.7	18
0.7-0.8	19
0.8-0.85	1
0.85-0.9	1
0.9-0.95	4
0.95-1	1

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.56	Remote Similarity	NPD5326	Phase 3
0.5614	Remote Similarity	NPD9454	Approved
0.5625	Remote Similarity	NPD7536	Approved
0.566	Remote Similarity	NPD9016	Clinical (unspecified phase)
0.5667	Remote Similarity	NPD4246	Clinical (unspecified phase)

Showing 1 to 5 of 56 entries

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Structure

CID171736 OpenBabel06191715542D 24 23 0 0 0 0 0 0 0 0999 V2000 17.3205 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3205 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4545 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5885 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7224 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8564 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9904 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 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 0.8660 1.5000 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 -0.8660 1.5000 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 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	8215
ChEMBL	CHEMBL1173474
ZINC

Physicochemical Properties

Molecular Weight:	340.33
ALogP:	-5.6257
MLogP:	3.66
XLogP:	10.984
# Rotatable Bonds:	22
Polar Surface Area:	37.3
# H-Bond Aceptor:	2
# H-Bond Donor:	1
# Rings:	0
# Heavy Atoms:	24

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