NPASS Natural Product

Natural Product: NPC329391

Natural Product ID:	NPC329391
Common Name:	1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctane-1-Sulfonic Acid
IUPAC Name:	1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid
Synonyms:
Molecular Formula:	C8HF17O3S
Standard InCHIKey:	YFSUTJLHUFNCNZ-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C8HF17O3S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h(H,26,27,28)
Canonical SMILES:	FC(C(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F)(C(C(C(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			Report on Human Biomonitoring of Environmental Chemicals in Canada (2010). ISBN 978-1-100-15618-7. Cat no. H128-1/10-601E

Biological Activity

Activity Type	# Activity
AC50	3
Potency	56

Activity Type	# Activity
Individual Protein	8
Others	51

Target ID	Target Type	Target Name	Target Organism	Activity Type	Value	Unit	Reference
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Potency	50118.7	nM	PubChem BioAssay data set
NPT484	Individual Protein	Luciferin 4-monooxygenase	Photinus pyralis	Potency	33161.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	68589.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	10962.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	346.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	76958.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	30637.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	194.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	43641.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	48966.2	nM	PubChem BioAssay data set
NPT152	Individual Protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency	43277.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	17228.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	21872.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	1933.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	61113.4	nM	PubChem BioAssay data set
NPT106	Individual Protein	Peroxisome proliferator-activated receptor delta	Homo sapiens	Potency	24541.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	61130.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	27306	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	6164.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	54941	nM	PubChem BioAssay data set
NPT162	Individual Protein	Heat shock protein beta-1	Homo sapiens	Potency	54941	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	870.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	6916.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	1737.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	12299.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	1535.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	19325.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	61644.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	48557.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	19331.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	54482.7	nM	PubChem BioAssay data set
NPT106	Individual Protein	Peroxisome proliferator-activated receptor delta	Homo sapiens	Potency	9.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	489.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	43277.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	34376.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	34665.4	nM	PubChem BioAssay data set
NPT163	Individual Protein	Nuclear factor NF-kappa-B p105 subunit	Homo sapiens	Potency	48966.2	nM	PubChem BioAssay data set
NPT74	Individual Protein	Proto-oncogene c-JUN	Homo sapiens	Potency	2753.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	24.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		AC50	1122	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	19493.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	1412.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	24541.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	38570.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	5494.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		AC50	31622.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		AC50	19952.6	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 NPC329391 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	18464
0.1-0.2	12125
0.2-0.3	283
0.3-0.4	17
0.4-0.5	0
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	Natural Product ID
		NPC

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC329391 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	6626
0.1-0.2	2445
0.2-0.3	59
0.3-0.4	24
0.4-0.5	7
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

CID329391 OpenBabel06191716212D 29 28 0 0 0 0 0 0 0 0999 V2000 -4.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 3.4641 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 -3.0000 3.4641 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 -4.8660 1.2321 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 0.7321 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1340 2.2321 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 2.7321 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.3660 3.0981 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.3660 2.0981 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 -0.1340 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.3660 0.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 4.4641 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.8660 3.9641 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6340 1.3660 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 -2.1340 3.9641 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 4.4641 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 2.5981 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 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 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 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 4 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 5 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 6 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 7 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 8 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 29 1 0 0 0 0 26 29 1 0 0 0 0 27 29 2 0 0 0 0 28 29 2 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	74483
ChEMBL	CHEMBL1876554
ZINC

Physicochemical Properties

Molecular Weight:	499.94
ALogP:	4.5014
MLogP:	0.03
XLogP:	6.332
# Rotatable Bonds:	26
Polar Surface Area:	62.75
# H-Bond Aceptor:	3
# H-Bond Donor:	1
# Rings:	0
# Heavy Atoms:	29

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