NPASS Natural Product

Natural Product: NPC318951

Natural Product ID:	NPC318951
Common Name:	1,3-Diphosphoglycerate
IUPAC Name:	phosphono 2-hydroxy-3-phosphonooxypropanoate
Synonyms:
Molecular Formula:	C3H8O10P2
Standard InCHIKey:	LJQLQCAXBUHEAZ-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C3H8O10P2/c4-2(1-12-14(6,7)8)3(5)13-15(9,10)11/h2,4H,1H2,(H2,6,7,8)(H2,9,10,11)
Canonical SMILES:	O=C(C(COP(=O)(O)O)O)OP(=O)(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
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	cytoplasm			PMID[15882454]

Biological Activity

Activity Type	# Activity
Ki	1

Activity Type	# Activity
Individual Protein	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1029	Individual Protein	Solute carrier organic anion transporter family member 2A1	Homo sapiens	Ki	=	57000000	nM	11997326

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 NPC318951 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	2541
0.1-0.2	16350
0.2-0.3	10184
0.3-0.4	1540
0.4-0.5	186
0.5-0.6	56
0.6-0.7	25
0.7-0.8	3
0.8-0.85	1
0.85-0.9	0
0.9-0.95	2
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9512	High Similarity	NPC320624
0.9024	High Similarity	NPC325307
0.9024	High Similarity	NPC322956
0.8478	Intermediate Similarity	NPC328954
0.7857	Intermediate Similarity	NPC328950
0.7381	Intermediate Similarity	NPC159089
0.725	Intermediate Similarity	NPC329270
0.6964	Remote Similarity	NPC323945
0.6957	Remote Similarity	NPC35661
0.6842	Remote Similarity	NPC320296
0.6829	Remote Similarity	NPC266566
0.6829	Remote Similarity	NPC31433
0.6829	Remote Similarity	NPC321170
0.6727	Remote Similarity	NPC3547
0.6596	Remote Similarity	NPC19044
0.6596	Remote Similarity	NPC192402
0.6596	Remote Similarity	NPC24751
0.6596	Remote Similarity	NPC100742
0.6596	Remote Similarity	NPC121018
0.6596	Remote Similarity	NPC97444
0.6429	Remote Similarity	NPC76217
0.6429	Remote Similarity	NPC307739
0.6364	Remote Similarity	NPC325165
0.6296	Remote Similarity	NPC317680
0.6222	Remote Similarity	NPC103612
0.6222	Remote Similarity	NPC24967
0.6222	Remote Similarity	NPC5505
0.617	Remote Similarity	NPC116125
0.6047	Remote Similarity	NPC261351
0.6	Remote Similarity	NPC250870
0.6	Remote Similarity	NPC191084
0.6	Remote Similarity	NPC168052
0.5893	Remote Similarity	NPC196612
0.5833	Remote Similarity	NPC316217
0.5833	Remote Similarity	NPC222792
0.58	Remote Similarity	NPC228782
0.58	Remote Similarity	NPC313565
0.58	Remote Similarity	NPC259982
0.5789	Remote Similarity	NPC6883
0.575	Remote Similarity	NPC165122
0.575	Remote Similarity	NPC317545
0.5741	Remote Similarity	NPC286989
0.5714	Remote Similarity	NPC320331
0.5714	Remote Similarity	NPC277878
0.5614	Remote Similarity	NPC323401
0.5614	Remote Similarity	NPC19676

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC318951 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	3611
0.1-0.2	4113
0.2-0.3	1035
0.3-0.4	260
0.4-0.5	92
0.5-0.6	29
0.6-0.7	21
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
0.6829	Remote Similarity	NPD8237	Approved
0.6596	Remote Similarity	NPD8598	Approved
0.6596	Remote Similarity	NPD8599	Approved
0.6596	Remote Similarity	NPD8605	Approved
0.6596	Remote Similarity	NPD8601	Approved
0.6596	Remote Similarity	NPD8603	Approved
0.6596	Remote Similarity	NPD8602	Approved
0.6596	Remote Similarity	NPD8604	Approved
0.6596	Remote Similarity	NPD8600	Approved
0.6585	Remote Similarity	NPD8204	Approved
0.6585	Remote Similarity	NPD8235	Approved
0.6585	Remote Similarity	NPD54	Approved
0.6585	Remote Similarity	NPD8236	Phase 1
0.6585	Remote Similarity	NPD8234	Approved
0.6585	Remote Similarity	NPD55	Approved
0.6585	Remote Similarity	NPD8206	Approved
0.6585	Remote Similarity	NPD8203	Approved
0.6429	Remote Similarity	NPD8202	Approved
0.6429	Remote Similarity	NPD8205	Approved
0.6	Remote Similarity	NPD8219	Approved
0.6	Remote Similarity	NPD8220	Approved
0.5714	Remote Similarity	NPD9009	Approved
0.5714	Remote Similarity	NPD64	Approved
0.5714	Remote Similarity	NPD8960	Approved
0.5714	Remote Similarity	NPD66	Approved
0.5714	Remote Similarity	NPD9011	Approved
0.5714	Remote Similarity	NPD9008	Approved
0.5714	Remote Similarity	NPD65	Approved
0.5714	Remote Similarity	NPD72	Approved
0.5714	Remote Similarity	NPD9007	Approved
0.5714	Remote Similarity	NPD9010	Approved

Structure

External Identifiers

PubChem CID	683
ChEMBL	CHEMBL2074701
ZINC

Physicochemical Properties

Molecular Weight:	265.96
ALogP:	-1.5215
MLogP:	0.47
XLogP:	-4.379
# Rotatable Bonds:	11
Polar Surface Area:	190.44
# H-Bond Aceptor:	10
# H-Bond Donor:	5
# Rings:	0
# Heavy Atoms:	15

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