NPASS Natural Product

Natural Product: NPC14922

Natural Product ID:	NPC14922
Common Name:	Tert-Butylurea
IUPAC Name:	tert-butylurea
Synonyms:
Molecular Formula:	C5H12N2O
Standard InCHIKey:	JLEHSYHLHLHPAL-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C5H12N2O/c1-5(2,3)7-4(6)8/h1-3H3,(H3,6,7,8)
Canonical SMILES:	OC(=N)NC(C)(C)C
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
NPO29643	Mume fructus	NA	NA	NA				TCMSP*

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Biological Activity

Activity Type	# Activity
Potency	3

Activity Type	# Activity
Individual Protein	1
Others	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Value	Unit	Reference
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Potency	54941	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	154.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	243.4	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 NPC14922 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	10453
0.1-0.2	18254
0.2-0.3	1710
0.3-0.4	376
0.4-0.5	75
0.5-0.6	21
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

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Similarity Score	Similarity Level	Natural Product ID
0.56	Remote Similarity	NPC110136
0.561	Remote Similarity	NPC163099

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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 NPC14922 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	772
0.1-0.2	6943
0.2-0.3	1036
0.3-0.4	330
0.4-0.5	65
0.5-0.6	15
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

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.5714	Remote Similarity	NPD9059	Approved
0.5745	Remote Similarity	NPD8792	Approved
0.5745	Remote Similarity	NPD8793	Approved

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Structure

External Identifiers

PubChem CID	14233
ChEMBL	CHEMBL3184658
ZINC

Physicochemical Properties

Molecular Weight:	116.09
ALogP:	0.9591
MLogP:	1.68
XLogP:	1.528
# Rotatable Bonds:	6
Polar Surface Area:	56.11
# H-Bond Aceptor:	3
# H-Bond Donor:	3
# Rings:	0
# Heavy Atoms:	8

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