NPASS Natural Product

Natural Product: NPC158440

Natural Product ID:	NPC158440
Common Name:	Trichloro-Acetaldehyde
IUPAC Name:	2,2,2-trichloroacetaldehyde
Synonyms:	Trichloro-Acetaldehyde
Molecular Formula:	C2HCl3O
Standard InCHIKey:	HFFLGKNGCAIQMO-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C2HCl3O/c3-2(4,5)1-6/h1H
Canonical SMILES:	O=CC(Cl)(Cl)Cl
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
NPO20338	Mus musculus	Species	Muridae	Eukaryota				PMID[19425150]

Biological Activity

Activity Type	# Activity
Others	2

Activity Type	# Activity
Individual Protein	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT4788	Individual Protein	Aldehyde dehydrogenase 1A1	Rattus norvegicus	Activity	=	37.9	%	6541256
NPT4788	Individual Protein	Aldehyde dehydrogenase 1A1	Rattus norvegicus	Activity	=	19.5	%	6541256

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 NPC158440 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	20162
0.1-0.2	10095
0.2-0.3	497
0.3-0.4	109
0.4-0.5	15
0.5-0.6	8
0.6-0.7	3
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	Natural Product ID
0.65	Remote Similarity	NPC114586
0.619	Remote Similarity	NPC146289
0.6087	Remote Similarity	NPC254757
0.5833	Remote Similarity	NPC328456
0.5652	Remote Similarity	NPC1502
0.5652	Remote Similarity	NPC322425

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC158440 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	7593
0.1-0.2	1348
0.2-0.3	165
0.3-0.4	40
0.4-0.5	11
0.5-0.6	4
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
0.5769	Remote Similarity	NPD7349	Approved
0.5769	Remote Similarity	NPD7350	Phase 1

Structure

External Identifiers

PubChem CID	6407
ChEMBL	CHEMBL27551
ZINC

Physicochemical Properties

Molecular Weight:	145.91
ALogP:	1.4958
MLogP:	1.24
XLogP:	1.444
# Rotatable Bonds:	4
Polar Surface Area:	17.07
# H-Bond Aceptor:	1
# 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
Similar NPs/Drugs