NPASS Natural Product

Natural Product: NPC171188

Natural Product ID:	NPC171188
Common Name:	Butanedione
IUPAC Name:	butane-2,3-dione
Synonyms:	2,3-Butanedione; Butane-2,3-Dione
Molecular Formula:	C4H6O2
Standard InCHIKey:	QSJXEFYPDANLFS-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C4H6O2/c1-3(5)4(2)6/h1-2H3
Canonical SMILES:	CC(=O)C(=O)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	Reference
NPO10492	Artemisia montana	Species	Asteraceae	Eukaryota		TM-MC*
NPO11411	Gossypium herbaceum	Species	Malvaceae	Eukaryota		TCMID*
NPO11578	Aloe vera	Species	Xanthorrhoeaceae	Eukaryota		TM-MC*
NPO14763	Aloe ferox	Species	Asphodelaceae	Eukaryota		TM-MC*
NPO1493	Hericium erinaceus	Species	Hericiaceae	Eukaryota		TCMID*
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	Faeces	PMID[20055983]
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	saliva	PMID[24421258]
NPO22505	Bombax ceiba	Species	Malvaceae	Eukaryota		UNPD*
NPO23448	Vinegar	NA	NA	NA		TCMID*
NPO24731	Sesami nigrum semen	NA	NA	NA		TCMSP*

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Biological Activity

Activity Type	# Activity
Ki	10
Others	1
Potency	18

Activity Type	# Activity
Individual Protein	23
Others	6

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT104	Individual Protein	Cerebroside-sulfatase	Homo sapiens	Potency		151	nM	PubChem BioAssay data set
NPT135	Individual Protein	Chromobox protein homolog 1	Homo sapiens	Potency		44668.4	nM	PubChem BioAssay data set
NPT152	Individual Protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency		59557.2	nM	PubChem BioAssay data set
NPT166	Individual Protein	Acyl coenzyme A:cholesterol acyltransferase	Homo sapiens	Ki	>	100000	nM	15828829
NPT166	Individual Protein	Acyl coenzyme A:cholesterol acyltransferase	Homo sapiens	Ki	>	100000	nM	21733699
NPT2	Others	Unspecified		Potency		920	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		29081	nM	PubChem BioAssay data set
NPT203	Individual Protein	Carboxylesterase 2	Homo sapiens	Ki	>	100000	nM	15828829
NPT203	Individual Protein	Carboxylesterase 2	Homo sapiens	Ki	>	100000	nM	21733699
NPT204	Individual Protein	Acetylcholinesterase	Homo sapiens	Ki	>	100000	nM	15828829

Showing 1 to 10 of 23 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 NPC171188 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	5566
0.1-0.2	20469
0.2-0.3	3908
0.3-0.4	650
0.4-0.5	183
0.5-0.6	78
0.6-0.7	24
0.7-0.8	4
0.8-0.85	5
0.85-0.9	2
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.56	Remote Similarity	NPC110107
0.56	Remote Similarity	NPC164646
0.5652	Remote Similarity	NPC260610
0.5667	Remote Similarity	NPC94196
0.5714	Remote Similarity	NPC42403

Showing 1 to 5 of 61 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 NPC171188 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	4731
0.1-0.2	3519
0.2-0.3	595
0.3-0.4	249
0.4-0.5	34
0.5-0.6	23
0.6-0.7	9
0.7-0.8	1
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
0.5769	Remote Similarity	NPD8989	Approved
0.6071	Remote Similarity	NPD8590	Approved
0.6071	Remote Similarity	NPD8856	Phase 2
0.6087	Remote Similarity	NPD8201	Phase 2
0.6296	Remote Similarity	NPD62	Approved

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Structure

External Identifiers

PubChem CID	650
ChEMBL	CHEMBL365809
ZINC

Physicochemical Properties

Molecular Weight:	86.04
ALogP:	-0.5078
MLogP:	1.68
XLogP:	-0.164
# Rotatable Bonds:	3
Polar Surface Area:	34.14
# H-Bond Aceptor:	2
# H-Bond Donor:	0
# Rings:	0
# Heavy Atoms:	6

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