NPASS Natural Product

Natural Product: NPC159089

Natural Product ID:	NPC159089
Common Name:	2-Hydroxymalonate
IUPAC Name:	2-hydroxypropanedioic acid
Synonyms:
Molecular Formula:	C3H4O5
Standard InCHIKey:	ROBFUDYVXSDBQM-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C3H4O5/c4-1(2(5)6)3(7)8/h1,4H,(H,5,6)(H,7,8)
Canonical SMILES:	OC(C(=O)O)C(=O)O
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
NPO29463	Pogostemon cablin	Species	Lamiaceae	Eukaryota				TM-MC*

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Individual Protein	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT643	Individual Protein	Serine racemase	Mus musculus	IC50	=	94000	nM	25462239

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 NPC159089 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	2442
0.1-0.2	15567
0.2-0.3	10155
0.3-0.4	2298
0.4-0.5	285
0.5-0.6	89
0.6-0.7	33
0.7-0.8	9
0.8-0.85	11
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8235	Intermediate Similarity	NPC76217
0.8235	Intermediate Similarity	NPC307739
0.8205	Intermediate Similarity	NPC19044
0.8205	Intermediate Similarity	NPC100742
0.8205	Intermediate Similarity	NPC121018
0.8205	Intermediate Similarity	NPC97444
0.8205	Intermediate Similarity	NPC322956
0.8205	Intermediate Similarity	NPC192402
0.8205	Intermediate Similarity	NPC325307
0.8205	Intermediate Similarity	NPC24751
0.8205	Intermediate Similarity	NPC35661
0.7714	Intermediate Similarity	NPC261351
0.7381	Intermediate Similarity	NPC320624
0.7381	Intermediate Similarity	NPC318951
0.7368	Intermediate Similarity	NPC5505
0.7273	Intermediate Similarity	NPC3343
0.7105	Intermediate Similarity	NPC168052
0.7105	Intermediate Similarity	NPC191084
0.7105	Intermediate Similarity	NPC250870
0.7105	Intermediate Similarity	NPC325165
0.697	Remote Similarity	NPC165122
0.6957	Remote Similarity	NPC328954
0.6923	Remote Similarity	NPC103612
0.6923	Remote Similarity	NPC24967
0.6829	Remote Similarity	NPC316217
0.6829	Remote Similarity	NPC222792
0.6744	Remote Similarity	NPC313565
0.6744	Remote Similarity	NPC228782
0.6744	Remote Similarity	NPC259982
0.6667	Remote Similarity	NPC320331
0.6585	Remote Similarity	NPC328950
0.6531	Remote Similarity	NPC277878
0.65	Remote Similarity	NPC1037
0.6486	Remote Similarity	NPC241404
0.6471	Remote Similarity	NPC82694
0.6444	Remote Similarity	NPC242655
0.6444	Remote Similarity	NPC38891
0.6444	Remote Similarity	NPC270088
0.64	Remote Similarity	NPC196612
0.64	Remote Similarity	NPC19676
0.64	Remote Similarity	NPC323401
0.6316	Remote Similarity	NPC212144
0.6316	Remote Similarity	NPC328569
0.6286	Remote Similarity	NPC286233
0.6275	Remote Similarity	NPC6883
0.625	Remote Similarity	NPC46254
0.6222	Remote Similarity	NPC319680
0.6216	Remote Similarity	NPC270334
0.6176	Remote Similarity	NPC157340
0.6053	Remote Similarity	NPC265882
0.6053	Remote Similarity	NPC320981
0.6042	Remote Similarity	NPC247546
0.6042	Remote Similarity	NPC172086
0.5946	Remote Similarity	NPC301586
0.5946	Remote Similarity	NPC316272
0.5946	Remote Similarity	NPC55956
0.5946	Remote Similarity	NPC33415
0.5926	Remote Similarity	NPC293692
0.5926	Remote Similarity	NPC93861
0.5926	Remote Similarity	NPC220922
0.5926	Remote Similarity	NPC327895
0.5926	Remote Similarity	NPC112224
0.5926	Remote Similarity	NPC43169
0.5897	Remote Similarity	NPC329270
0.5789	Remote Similarity	NPC292641
0.5714	Remote Similarity	NPC323945
0.5714	Remote Similarity	NPC114270
0.5676	Remote Similarity	NPC320326
0.5652	Remote Similarity	NPC107645
0.5641	Remote Similarity	NPC198126
0.5636	Remote Similarity	NPC61567
0.5614	Remote Similarity	NPC320296
0.56	Remote Similarity	NPC293378

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC159089 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	3612
0.1-0.2	4027
0.2-0.3	1035
0.3-0.4	318
0.4-0.5	76
0.5-0.6	59
0.6-0.7	19
0.7-0.8	5
0.8-0.85	10
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8235	Intermediate Similarity	NPD8205	Approved
0.8235	Intermediate Similarity	NPD8202	Approved
0.8205	Intermediate Similarity	NPD8601	Approved
0.8205	Intermediate Similarity	NPD8603	Approved
0.8205	Intermediate Similarity	NPD8604	Approved
0.8205	Intermediate Similarity	NPD8600	Approved
0.8205	Intermediate Similarity	NPD8602	Approved
0.8205	Intermediate Similarity	NPD8599	Approved
0.8205	Intermediate Similarity	NPD8605	Approved
0.8205	Intermediate Similarity	NPD8598	Approved
0.7941	Intermediate Similarity	NPD55	Approved
0.7941	Intermediate Similarity	NPD8206	Approved
0.7941	Intermediate Similarity	NPD54	Approved
0.7941	Intermediate Similarity	NPD8204	Approved
0.7941	Intermediate Similarity	NPD8203	Approved
0.6531	Remote Similarity	NPD9011	Approved
0.6531	Remote Similarity	NPD72	Approved
0.6531	Remote Similarity	NPD66	Approved
0.6531	Remote Similarity	NPD64	Approved
0.6531	Remote Similarity	NPD9010	Approved
0.6531	Remote Similarity	NPD65	Approved
0.6531	Remote Similarity	NPD9009	Approved
0.6531	Remote Similarity	NPD8960	Approved
0.6531	Remote Similarity	NPD9008	Approved
0.6531	Remote Similarity	NPD9007	Approved
0.6471	Remote Similarity	NPD8207	Approved
0.6286	Remote Similarity	NPD8189	Approved
0.6176	Remote Similarity	NPD8226	Approved
0.6061	Remote Similarity	NPD8191	Clinical (unspecified phase)
0.6053	Remote Similarity	NPD8590	Approved
0.6042	Remote Similarity	NPD9003	Clinical (unspecified phase)
0.6042	Remote Similarity	NPD9004	Approved
0.6042	Remote Similarity	NPD9005	Phase 3
0.6038	Remote Similarity	NPD73	Approved
0.5946	Remote Similarity	NPD8549	Clinical (unspecified phase)
0.5926	Remote Similarity	NPD8959	Approved
0.5789	Remote Similarity	NPD8619	Approved
0.5789	Remote Similarity	NPD8617	Approved
0.5714	Remote Similarity	NPD9128	Approved
0.5714	Remote Similarity	NPD9125	Approved
0.5714	Remote Similarity	NPD9122	Approved
0.5714	Remote Similarity	NPD9123	Approved
0.5714	Remote Similarity	NPD9121	Approved
0.5714	Remote Similarity	NPD109	Approved
0.5714	Remote Similarity	NPD70	Approved
0.5714	Remote Similarity	NPD9127	Approved
0.5714	Remote Similarity	NPD9124	Approved
0.5714	Remote Similarity	NPD8225	Phase 3
0.5714	Remote Similarity	NPD9130	Phase 3
0.5714	Remote Similarity	NPD108	Approved
0.5686	Remote Similarity	NPD9002	Approved
0.5686	Remote Similarity	NPD9001	Clinical (unspecified phase)
0.5641	Remote Similarity	NPD8235	Approved
0.5641	Remote Similarity	NPD8236	Phase 1
0.5641	Remote Similarity	NPD8618	Approved
0.5641	Remote Similarity	NPD8234	Approved
0.56	Remote Similarity	NPD9126	Approved
0.56	Remote Similarity	NPD71	Approved
0.56	Remote Similarity	NPD9129	Approved

Structure

External Identifiers

PubChem CID	45
ChEMBL	CHEMBL1794676
ZINC

Physicochemical Properties

Molecular Weight:	120.01
ALogP:	-1.097
MLogP:	1.24
XLogP:	-1.29
# Rotatable Bonds:	5
Polar Surface Area:	94.83
# H-Bond Aceptor:	5
# H-Bond Donor:	3
# Rings:	0
# Heavy Atoms:	8

Download Data

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