NPASS Natural Product

Natural Product: NPC261351

Natural Product ID:	NPC261351
Common Name:	2,3-Dihydroxypropanal
IUPAC Name:	2,3-dihydroxypropanal
Synonyms:	2,3-Dihydroxy-Propionaldehyde; 2,3-Dihydroxypropanal
Molecular Formula:	C3H6O3
Standard InCHIKey:	MNQZXJOMYWMBOU-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2
Canonical SMILES:	OC(C=O)CO
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Reference
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	Faeces	PMID[24029555]
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	blood	PMID[2709665]
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	urine	PMID[2709665]
NPO29463	Pogostemon cablin	Species	Lamiaceae	Eukaryota		TM-MC*

Biological Activity

Activity Type	# Activity
IC50	1
Others	2

Activity Type	# Activity
Individual Protein	1
Organism	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT879	Organism	Catharanthus roseus	Catharanthus roseus	Activity	=	0		10.1016/S0960-894X(01)80261-4
NPT41	Individual Protein	Aldose reductase	Homo sapiens	IC50	=	10	nM	18087047

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 NPC261351 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	2937
0.1-0.2	17799
0.2-0.3	8936
0.3-0.4	950
0.4-0.5	185
0.5-0.6	47
0.6-0.7	30
0.7-0.8	5
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
0.7778	Intermediate Similarity	NPC328950
0.7714	Intermediate Similarity	NPC159089
0.7576	Intermediate Similarity	NPC307739
0.7576	Intermediate Similarity	NPC76217
0.7073	Intermediate Similarity	NPC270088
0.697	Remote Similarity	NPC270334
0.6923	Remote Similarity	NPC320331
0.6774	Remote Similarity	NPC82694
0.6757	Remote Similarity	NPC5505
0.675	Remote Similarity	NPC192402
0.675	Remote Similarity	NPC97444
0.675	Remote Similarity	NPC19044
0.675	Remote Similarity	NPC322956
0.675	Remote Similarity	NPC100742
0.675	Remote Similarity	NPC121018
0.675	Remote Similarity	NPC325307
0.675	Remote Similarity	NPC24751
0.675	Remote Similarity	NPC35661
0.6585	Remote Similarity	NPC313565
0.6585	Remote Similarity	NPC259982
0.6585	Remote Similarity	NPC228782
0.6486	Remote Similarity	NPC325165
0.6452	Remote Similarity	NPC114270
0.6452	Remote Similarity	NPC157340
0.6316	Remote Similarity	NPC103612
0.6316	Remote Similarity	NPC24967
0.625	Remote Similarity	NPC222792
0.625	Remote Similarity	NPC140389
0.625	Remote Similarity	NPC316217
0.625	Remote Similarity	NPC165122
0.6053	Remote Similarity	NPC191084
0.6053	Remote Similarity	NPC250870
0.6053	Remote Similarity	NPC168052
0.6047	Remote Similarity	NPC320624
0.6047	Remote Similarity	NPC318951
0.5882	Remote Similarity	NPC320326
0.587	Remote Similarity	NPC247546
0.587	Remote Similarity	NPC172086
0.5745	Remote Similarity	NPC328954
0.5714	Remote Similarity	NPC301586
0.5714	Remote Similarity	NPC33415
0.5682	Remote Similarity	NPC319680
0.5676	Remote Similarity	NPC212144
0.5667	Remote Similarity	NPC237869
0.5625	Remote Similarity	NPC307812

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC261351 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	4081
0.1-0.2	3857
0.2-0.3	918
0.3-0.4	187
0.4-0.5	70
0.5-0.6	28
0.6-0.7	13
0.7-0.8	7
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
0.7576	Intermediate Similarity	NPD8205	Approved
0.7576	Intermediate Similarity	NPD8202	Approved
0.7273	Intermediate Similarity	NPD8204	Approved
0.7273	Intermediate Similarity	NPD54	Approved
0.7273	Intermediate Similarity	NPD8206	Approved
0.7273	Intermediate Similarity	NPD8203	Approved
0.7273	Intermediate Similarity	NPD55	Approved
0.6774	Remote Similarity	NPD8207	Approved
0.675	Remote Similarity	NPD8600	Approved
0.675	Remote Similarity	NPD8599	Approved
0.675	Remote Similarity	NPD8601	Approved
0.675	Remote Similarity	NPD8602	Approved
0.675	Remote Similarity	NPD8605	Approved
0.675	Remote Similarity	NPD8603	Approved
0.675	Remote Similarity	NPD8598	Approved
0.675	Remote Similarity	NPD8604	Approved
0.6452	Remote Similarity	NPD8226	Approved
0.6452	Remote Similarity	NPD8225	Phase 3
0.617	Remote Similarity	NPD9002	Approved
0.617	Remote Similarity	NPD9001	Clinical (unspecified phase)
0.587	Remote Similarity	NPD9005	Phase 3
0.587	Remote Similarity	NPD9003	Clinical (unspecified phase)
0.587	Remote Similarity	NPD9004	Approved
0.5745	Remote Similarity	NPD8964	Approved
0.5714	Remote Similarity	NPD8549	Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID	751
ChEMBL	CHEMBL173813
ZINC

Physicochemical Properties

Molecular Weight:	90.03
ALogP:	-1.2585
MLogP:	1.46
XLogP:	-1.309
# Rotatable Bonds:	4
Polar Surface Area:	57.53
# H-Bond Aceptor:	3
# H-Bond Donor:	2
# Rings:	0
# Heavy Atoms:	6

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