NPASS Natural Product

Natural Product: NPC219266

Natural Product ID:	NPC219266
Common Name:	1,4-Butanediol
IUPAC Name:	butane-1,4-diol
Synonyms:	1,4-Butanediol; Butane-1,4-Diol
Molecular Formula:	C4H10O2
Standard InCHIKey:	WERYXYBDKMZEQL-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C4H10O2/c5-3-1-2-4-6/h5-6H,1-4H2
Canonical SMILES:	OCCCCO
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Show entries

Search:

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO29553	Hordei fructus germinatus	NA	NA	NA				TCMSP*

Showing 1 to 1 of 1 entries

Previous1Next

Biological Activity

Activity Type	# Activity
Potency	8

Activity Type	# Activity
Individual Protein	1
Organism	2
Others	5

Show entries

Search:

Target ID	Target Type	Target Name	Target Organism	Activity Type	Value	Unit	Reference
NPT2	Others	Unspecified		Potency	6113.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	15560.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	6859	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	21979.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	34516.1	nM	PubChem BioAssay data set
NPT444	Individual Protein	Ubiquitin carboxyl-terminal hydrolase 1	Homo sapiens	Potency	56234.1	nM	PubChem BioAssay data set
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Potency	16511.3	nM	PubChem BioAssay data set

Showing 1 to 7 of 7 entries

Previous1Next

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 NPC219266 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	3021
0.1-0.2	19124
0.2-0.3	7149
0.3-0.4	1097
0.4-0.5	324
0.5-0.6	106
0.6-0.7	45
0.7-0.8	19
0.8-0.85	3
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Show entries

Search:

Similarity Score	Similarity Level	Natural Product ID
0.56	Remote Similarity	NPC106054
0.56	Remote Similarity	NPC61373
0.5625	Remote Similarity	NPC272998
0.5625	Remote Similarity	NPC139131
0.5625	Remote Similarity	NPC205141

Showing 1 to 5 of 99 entries

Previous1 2 3 4 5…20Next

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC219266 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	3732
0.1-0.2	4177
0.2-0.3	793
0.3-0.4	282
0.4-0.5	133
0.5-0.6	30
0.6-0.7	11
0.7-0.8	3
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Show entries

Search:

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.5625	Remote Similarity	NPD2272	Approved
0.5625	Remote Similarity	NPD5383	Approved
0.5714	Remote Similarity	NPD8977	Phase 3
0.5714	Remote Similarity	NPD8976	Approved
0.5806	Remote Similarity	NPD8558	Approved

Showing 1 to 5 of 22 entries

Previous1 2 3 4 5Next

Structure

External Identifiers

PubChem CID	8064
ChEMBL	CHEMBL171623
ZINC

Physicochemical Properties

Molecular Weight:	90.07
ALogP:	-1.4734
MLogP:	1.68
XLogP:	-0.492
# Rotatable Bonds:	5
Polar Surface Area:	40.46
# H-Bond Aceptor:	2
# H-Bond Donor:	2
# Rings:	0
# Heavy Atoms:	6

Download Data

Data Type	Select
General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
Similar NPs/Drugs