NPASS Natural Product

Natural Product: NPC10251

Natural Product ID:	NPC10251
Common Name:	Dibutyl Phthalate
IUPAC Name:	dibutyl benzene-1,2-dicarboxylate
Synonyms:	Dibutyl Phthalate; Dibutylphthalate
Molecular Formula:	C16H22O4
Standard InCHIKey:	DOIRQSBPFJWKBE-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3
Canonical SMILES:	CCCCOC(=O)c1ccccc1C(=O)OCCCC
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO10492	Artemisia montana	Species	Asteraceae	Eukaryota	TM-MC*
NPO10766	Alpiniae officinarum rhizome	NA	NA	NA	TCMSP*
NPO11172	Lepidii semen descurainiae semen	NA	NA	NA	TCMSP*
NPO11329	Echinops grijsii	Species	Asteraceae	Eukaryota	TCM_Taiwan*
NPO11438	Angelica gigas	Species	Apiaceae	Eukaryota	TM-MC*
NPO11518.1	Strophanthus sarmentosus var. senegambiae	Varieties	Apocynaceae	Eukaryota	TCMID*
NPO11889	Dendrobium chrysanthum	Species	Orchidaceae	Eukaryota	TCMID*
NPO12265	Aquilaria agallochum	Species	Thymelaeaceae	Eukaryota	TM-MC*
NPO12446	Folium ilicis cornutae	NA	NA	NA	TCMSP*
NPO12536	Flemingia prostrata roxb	Species	Fabaceae	Eukaryota	TCMSP*

Showing 1 to 10 of 112 entries

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Biological Activity

Activity Type	# Activity
IC50	2
Others	3
Potency	31

Activity Type	# Activity
Cell Line	1
Individual Protein	22
Others	13

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT101	Individual Protein	Glucagon-like peptide 1 receptor	Homo sapiens	Potency		28183.8	nM	PubChem BioAssay data set
NPT103	Individual Protein	Nuclear receptor ROR-gamma	Homo sapiens	Potency		6682.4	nM	PubChem BioAssay data set
NPT106	Individual Protein	Peroxisome proliferator-activated receptor delta	Homo sapiens	Potency		251.2	nM	PubChem BioAssay data set
NPT106	Individual Protein	Peroxisome proliferator-activated receptor delta	Homo sapiens	Potency		9777.2	nM	PubChem BioAssay data set
NPT135	Individual Protein	Chromobox protein homolog 1	Homo sapiens	Potency		56234.1	nM	PubChem BioAssay data set
NPT161	Individual Protein	Rap guanine nucleotide exchange factor 4	Homo sapiens	Potency		31622.8	nM	PubChem BioAssay data set
NPT169	Cell Line	B16-F10	Mus musculus	Activity	=	9.45	%	18289850
NPT2	Others	Unspecified		Potency	=	6513.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		10000	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		436.7	nM	PubChem BioAssay data set

Showing 1 to 10 of 35 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 NPC10251 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

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 NPC10251 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

Showing 1 to 5 of 200 entries

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Structure

External Identifiers

PubChem CID	3026
ChEMBL	CHEMBL272485
ZINC

Physicochemical Properties

Molecular Weight:	278.15
ALogP:	-1.2084
MLogP:	2.78
XLogP:	5.034
# Rotatable Bonds:	12
Polar Surface Area:	52.6
# H-Bond Aceptor:	4
# H-Bond Donor:	0
# Rings:	1
# Heavy Atoms:	20

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