NPASS Natural Product

Natural Product: NPC131214

Natural Product ID:	NPC131214
Common Name:	2,2-Dimethylbutane
IUPAC Name:	2,2-dimethylbutane
Synonyms:	2,2-Dimethyl-Butane; 2,2-Dimethylbutane
Molecular Formula:	C6H14
Standard InCHIKey:	HNRMPXKDFBEGFZ-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C6H14/c1-5-6(2,3)4/h5H2,1-4H3
Canonical SMILES:	CCC(C)(C)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	TCMSP*
NPO29546	Eriobotryae folium	NA	NA	NA	TCMSP*
NPO29629	Viticis negundo folium	Species	Curculionidae	Eukaryota	TCMSP*

Biological Activity

Activity Type	# Activity
Potency	6

Activity Type	# Activity
Individual Protein	3
Others	3

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT210	Individual Protein	Thyroid stimulating hormone receptor	Homo sapiens	Potency	=	10	nM	PubChem BioAssay data set
NPT50	Individual Protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	=	5623.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		25778.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		57.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		9146.7	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 NPC131214 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	16022
0.1-0.2	13343
0.2-0.3	1241
0.3-0.4	219
0.4-0.5	50
0.5-0.6	9
0.6-0.7	3
0.7-0.8	1
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8125	Intermediate Similarity	NPC152459
0.7222	Intermediate Similarity	NPC252008
0.6875	Remote Similarity	NPC110911
0.6429	Remote Similarity	NPC187095
0.6	Remote Similarity	NPC150271

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC131214 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	6715
0.1-0.2	2083
0.2-0.3	310
0.3-0.4	46
0.4-0.5	6
0.5-0.6	1
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

External Identifiers

PubChem CID	6403
ChEMBL	CHEMBL142735
ZINC

Physicochemical Properties

Molecular Weight:	86.11
ALogP:	1.8631
MLogP:	2.12
XLogP:	3.73
# Rotatable Bonds:	5
Polar Surface Area:	0
# H-Bond Aceptor:	0
# H-Bond Donor:	0
# Rings:	0
# Heavy Atoms:	6

Download Data

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General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
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