NPASS Natural Product

Natural Product: NPC17417

Natural Product ID:	NPC17417
Common Name:	Dihexyl Benzene-1,2-Dicarboxylate
IUPAC Name:	dihexyl benzene-1,2-dicarboxylate
Synonyms:
Molecular Formula:	C20H30O4
Standard InCHIKey:	KCXZNSGUUQJJTR-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C20H30O4/c1-3-5-7-11-15-23-19(21)17-13-9-10-14-18(17)20(22)24-16-12-8-6-4-2/h9-10,13-14H,3-8,11-12,15-16H2,1-2H3
Canonical SMILES:	CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCC
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO29577	Arecae semen	NA	NA	NA				TCMSP*

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Biological Activity

Activity Type	# Activity
Potency	21

Activity Type	# Activity
Individual Protein	1
Others	20

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Value	Unit	Reference
NPT106	Individual Protein	Peroxisome proliferator-activated receptor delta	Homo sapiens	Potency	25055.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	56092.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	1255.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	24541.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	49992.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	2233.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	31262.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	27862.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	1.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	792.3	nM	PubChem BioAssay data set

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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 NPC17417 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	165
0.1-0.2	886
0.2-0.3	1794
0.3-0.4	4931
0.4-0.5	8608
0.5-0.6	8734
0.6-0.7	5034
0.7-0.8	647
0.8-0.85	35
0.85-0.9	25
0.9-0.95	15
0.95-1	15

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Similarity Score	Similarity Level	Natural Product ID
0.75	Intermediate Similarity	NPC233860
0.75	Intermediate Similarity	NPC233692
0.75	Intermediate Similarity	NPC27633
0.7519	Intermediate Similarity	NPC477359
0.7519	Intermediate Similarity	NPC43627

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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 NPC17417 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	166
0.1-0.2	821
0.2-0.3	1122
0.3-0.4	2512
0.4-0.5	2640
0.5-0.6	1353
0.6-0.7	470
0.7-0.8	71
0.8-0.85	2
0.85-0.9	1
0.9-0.95	1
0.95-1	2

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6614	Remote Similarity	NPD1651	Approved
0.6614	Remote Similarity	NPD4105	Approved
0.6614	Remote Similarity	NPD4102	Approved
0.6615	Remote Similarity	NPD4359	Approved
0.6619	Remote Similarity	NPD1471	Phase 3

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Structure

CID17417 OpenBabel06191715342D 24 24 0 0 0 0 0 0 0 0999 V2000 5.1962 4.0000 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 4.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 4.0000 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 3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0000 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 2.5981 2.5000 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 -0.8660 -0.5000 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 -0.5000 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 1.7321 -0.0000 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 2.5981 -0.5000 0.0000 O 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 1.7321 1.0000 0.0000 O 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 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 14 18 2 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 2 0 0 0 0 19 23 1 0 0 0 0 20 22 2 0 0 0 0 20 24 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	6786
ChEMBL	CHEMBL3181956
ZINC

Physicochemical Properties

Molecular Weight:	334.21
ALogP:	-2.3604
MLogP:	3.22
XLogP:	7.31
# Rotatable Bonds:	16
Polar Surface Area:	52.6
# H-Bond Aceptor:	4
# H-Bond Donor:	0
# Rings:	1
# Heavy Atoms:	24

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