NPASS Natural Product

Natural Product: NPC326532

Natural Product ID:	NPC326532
Common Name:	2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctanoic Acid
IUPAC Name:	2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoic acid
Synonyms:	2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluoro-Octanoic Acid
Molecular Formula:	C8HF15O2
Standard InCHIKey:	SNGREZUHAYWORS-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C8HF15O2/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h(H,24,25)
Canonical SMILES:	OC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	blood			National Health and Nutrition Examination Survey (NHANES Survey) 2013

Biological Activity

Activity Type	# Activity
Others	1
Potency	14

Activity Type	# Activity
Individual Protein	6
Organism	1
Others	8

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	60	%	1548684
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Potency		50118.7	nM	PubChem BioAssay data set
NPT152	Individual Protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency		61130.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		1093.7	nM	PubChem BioAssay data set
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Potency		1927.2	nM	PubChem BioAssay data set
NPT152	Individual Protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency		21623.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		60944.1	nM	PubChem BioAssay data set
NPT106	Individual Protein	Peroxisome proliferator-activated receptor delta	Homo sapiens	Potency		19448.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		54813.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		30544.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		34584.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		9747.3	nM	PubChem BioAssay data set
NPT106	Individual Protein	Peroxisome proliferator-activated receptor delta	Homo sapiens	Potency		13768.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		21821.6	nM	PubChem BioAssay data set

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 NPC326532 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	1250
0.1-0.2	14791
0.2-0.3	10480
0.3-0.4	3813
0.4-0.5	403
0.5-0.6	85
0.6-0.7	52
0.7-0.8	15
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
0.75	Intermediate Similarity	NPC268826
0.7317	Intermediate Similarity	NPC301585
0.7317	Intermediate Similarity	NPC214610
0.7317	Intermediate Similarity	NPC261080
0.7317	Intermediate Similarity	NPC183424
0.7317	Intermediate Similarity	NPC14227
0.7317	Intermediate Similarity	NPC118968
0.7317	Intermediate Similarity	NPC294085
0.7317	Intermediate Similarity	NPC301696
0.7317	Intermediate Similarity	NPC113928
0.7317	Intermediate Similarity	NPC201844
0.7317	Intermediate Similarity	NPC279026
0.7317	Intermediate Similarity	NPC154186
0.7	Intermediate Similarity	NPC155263
0.7	Intermediate Similarity	NPC134782
0.6977	Remote Similarity	NPC307783
0.6977	Remote Similarity	NPC196924
0.6977	Remote Similarity	NPC216630
0.6977	Remote Similarity	NPC209970
0.6977	Remote Similarity	NPC171736
0.6977	Remote Similarity	NPC149184
0.6857	Remote Similarity	NPC259649
0.6818	Remote Similarity	NPC67462
0.675	Remote Similarity	NPC156630
0.6667	Remote Similarity	NPC19305
0.6667	Remote Similarity	NPC255837
0.6667	Remote Similarity	NPC74845
0.6522	Remote Similarity	NPC8219
0.6522	Remote Similarity	NPC55023
0.6383	Remote Similarity	NPC166287
0.6383	Remote Similarity	NPC12438
0.6383	Remote Similarity	NPC30195
0.6383	Remote Similarity	NPC314679
0.6279	Remote Similarity	NPC305660
0.6279	Remote Similarity	NPC201622
0.6279	Remote Similarity	NPC22903
0.6279	Remote Similarity	NPC54980
0.625	Remote Similarity	NPC328497
0.625	Remote Similarity	NPC324004
0.625	Remote Similarity	NPC18224
0.625	Remote Similarity	NPC21844
0.625	Remote Similarity	NPC328710
0.625	Remote Similarity	NPC175342
0.6222	Remote Similarity	NPC163746
0.6222	Remote Similarity	NPC103286
0.6136	Remote Similarity	NPC223249
0.6136	Remote Similarity	NPC31551
0.6136	Remote Similarity	NPC219536
0.6122	Remote Similarity	NPC131770
0.6122	Remote Similarity	NPC200618
0.6122	Remote Similarity	NPC106872
0.6122	Remote Similarity	NPC180534
0.6122	Remote Similarity	NPC477878
0.6122	Remote Similarity	NPC324793
0.6087	Remote Similarity	NPC129972
0.6087	Remote Similarity	NPC71317
0.6087	Remote Similarity	NPC289686
0.6087	Remote Similarity	NPC301528
0.6	Remote Similarity	NPC250028
0.6	Remote Similarity	NPC12156
0.6	Remote Similarity	NPC165533
0.6	Remote Similarity	NPC304162
0.6	Remote Similarity	NPC256163
0.6	Remote Similarity	NPC40597
0.6	Remote Similarity	NPC149299
0.6	Remote Similarity	NPC161097
0.6	Remote Similarity	NPC28598
0.5952	Remote Similarity	NPC317203
0.5909	Remote Similarity	NPC73245
0.5882	Remote Similarity	NPC50457
0.5882	Remote Similarity	NPC90904
0.587	Remote Similarity	NPC248763
0.587	Remote Similarity	NPC53541
0.587	Remote Similarity	NPC325452
0.5778	Remote Similarity	NPC80234
0.5769	Remote Similarity	NPC470410
0.5769	Remote Similarity	NPC100096
0.5769	Remote Similarity	NPC470412
0.5745	Remote Similarity	NPC203531
0.5745	Remote Similarity	NPC236579
0.5686	Remote Similarity	NPC476469
0.5686	Remote Similarity	NPC26253
0.5682	Remote Similarity	NPC252843
0.5682	Remote Similarity	NPC109026
0.566	Remote Similarity	NPC281245
0.566	Remote Similarity	NPC18357
0.5625	Remote Similarity	NPC317128
0.5625	Remote Similarity	NPC76051

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC326532 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	2133
0.1-0.2	5101
0.2-0.3	1414
0.3-0.4	414
0.4-0.5	68
0.5-0.6	18
0.6-0.7	9
0.7-0.8	3
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	1

Similarity Score	Similarity Level	Drug ID	Developmental Stage
1.0	High Similarity	NPD9513	Phase 1
0.7317	Intermediate Similarity	NPD633	Phase 3
0.7317	Intermediate Similarity	NPD9448	Phase 2
0.7317	Intermediate Similarity	NPD9655	Approved
0.6977	Remote Similarity	NPD2270	Approved
0.6522	Remote Similarity	NPD3199	Clinical (unspecified phase)
0.6383	Remote Similarity	NPD634	Phase 3
0.6383	Remote Similarity	NPD9431	Approved
0.6383	Remote Similarity	NPD9430	Approved
0.6279	Remote Similarity	NPD3206	Approved
0.6275	Remote Similarity	NPD3186	Phase 1
0.6122	Remote Similarity	NPD622	Approved
0.6078	Remote Similarity	NPD9638	Phase 2
0.5745	Remote Similarity	NPD387	Clinical (unspecified phase)

Structure

CID326532 OpenBabel06191716192D 25 24 0 0 0 0 0 0 0 0999 V2000 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1340 -0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 1.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 1.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 0.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -0.1340 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.7321 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.2321 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8660 2.2321 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 2.7321 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3660 0.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3660 1.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8660 -0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 24 2 0 0 0 0 1 25 1 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	9554
ChEMBL	CHEMBL172988
ZINC

Physicochemical Properties

Molecular Weight:	413.97
ALogP:	3.8079
MLogP:	0.47
XLogP:	5.905
# Rotatable Bonds:	23
Polar Surface Area:	37.3
# H-Bond Aceptor:	2
# H-Bond Donor:	1
# Rings:	0
# Heavy Atoms:	25

Download Data

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