NPASS Natural Product

Natural Product: NPC34153

Natural Product ID:	NPC34153
Common Name:	Prop-2-Yn-1-Ol
IUPAC Name:	prop-2-yn-1-ol
Synonyms:
Molecular Formula:	C3H4O
Standard InCHIKey:	TVDSBUOJIPERQY-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C3H4O/c1-2-3-4/h1,4H,3H2
Canonical SMILES:	OCC#C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO28295	Foeniculum vulgare	Species	Apiaceae	Eukaryota				TM-MC*

Biological Activity

Activity Type	# Activity
Potency	3

Activity Type	# Activity
Individual Protein	2
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT94	Individual Protein	Aldehyde dehydrogenase 1A1	Homo sapiens	Potency	=	22387.2	nM	PubChem BioAssay data set
NPT152	Individual Protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency		26603.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		197	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 NPC34153 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	14208
0.1-0.2	14575
0.2-0.3	1543
0.3-0.4	392
0.4-0.5	124
0.5-0.6	36
0.6-0.7	9
0.7-0.8	2
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.7222	Intermediate Similarity	NPC2724
0.7	Intermediate Similarity	NPC311000
0.6667	Remote Similarity	NPC163707
0.6667	Remote Similarity	NPC236761
0.65	Remote Similarity	NPC149567
0.6364	Remote Similarity	NPC294703
0.619	Remote Similarity	NPC322425
0.6087	Remote Similarity	NPC110344
0.6087	Remote Similarity	NPC219266
0.6087	Remote Similarity	NPC88839
0.6087	Remote Similarity	NPC299484
0.5926	Remote Similarity	NPC65940
0.5926	Remote Similarity	NPC223195
0.5833	Remote Similarity	NPC39977
0.5833	Remote Similarity	NPC52403
0.5652	Remote Similarity	NPC85721
0.56	Remote Similarity	NPC306009
0.56	Remote Similarity	NPC87529
0.56	Remote Similarity	NPC114270
0.56	Remote Similarity	NPC256186
0.56	Remote Similarity	NPC23071
0.56	Remote Similarity	NPC94144
0.56	Remote Similarity	NPC157340
0.56	Remote Similarity	NPC199270
0.56	Remote Similarity	NPC245688

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC34153 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	6466
0.1-0.2	2126
0.2-0.3	414
0.3-0.4	104
0.4-0.5	42
0.5-0.6	5
0.6-0.7	3
0.7-0.8	1
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
0.7	Intermediate Similarity	NPD8223	Approved
0.6667	Remote Similarity	NPD8224	Approved
0.65	Remote Similarity	NPD7374	Approved
0.6087	Remote Similarity	NPD8196	Approved
0.56	Remote Similarity	NPD8225	Phase 3
0.56	Remote Similarity	NPD8226	Approved

Structure

External Identifiers

PubChem CID	7859
ChEMBL	CHEMBL1563026
ZINC

Physicochemical Properties

Molecular Weight:	56.03
ALogP:	0.3162
MLogP:	1.68
XLogP:	-0.231
# Rotatable Bonds:	1
Polar Surface Area:	20.23
# H-Bond Aceptor:	1
# H-Bond Donor:	1
# Rings:	0
# Heavy Atoms:	4

Download Data

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General Info & Identifiers & Properties
Structure MOL file
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