NPASS Natural Product

Natural Product: NPC222792

Natural Product ID:	NPC222792
Common Name:	(S)-2-Hydroxy-3-Methylbutanoate
IUPAC Name:	(2S)-2-hydroxy-3-methylbutanoic acid
Synonyms:
Molecular Formula:	C5H10O3
Standard InCHIKey:	NGEWQZIDQIYUNV-BYPYZUCNSA-N
Standard InCHI:	InChI=1S/C5H10O3/c1-3(2)4(6)5(7)8/h3-4,6H,1-2H3,(H,7,8)/t4-/m0/s1
Canonical SMILES:	O[C@H](C(=O)O)C(C)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota				PMID[18502700]

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Biological Activity

Activity Type	# Activity
Ki	2

Activity Type	# Activity
Individual Protein	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT661	Individual Protein	Solute carrier family 22 member 6	Mus musculus	Ki	=	14125375.45	nM	17553798
NPT662	Individual Protein	Solute carrier family 22 member 20	Mus musculus	Ki	=	316227.77	nM	17553798

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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 NPC222792 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	688
0.1-0.2	11517
0.2-0.3	9297
0.3-0.4	7864
0.4-0.5	1210
0.5-0.6	235
0.6-0.7	45
0.7-0.8	27
0.8-0.85	3
0.85-0.9	0
0.9-0.95	2
0.95-1	1

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Similarity Score	Similarity Level	Natural Product ID
0.561	Remote Similarity	NPC241404
0.561	Remote Similarity	NPC302611
0.5614	Remote Similarity	NPC220922
0.5614	Remote Similarity	NPC61567
0.5614	Remote Similarity	NPC190385

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Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC222792 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	1466
0.1-0.2	5340
0.2-0.3	1382
0.3-0.4	661
0.4-0.5	200
0.5-0.6	77
0.6-0.7	20
0.7-0.8	13
0.8-0.85	2
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.5614	Remote Similarity	NPD9023	Clinical (unspecified phase)
0.5614	Remote Similarity	NPD9661	Approved
0.5614	Remote Similarity	NPD8959	Approved
0.5636	Remote Similarity	NPD3730	Approved
0.5636	Remote Similarity	NPD3728	Approved

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Structure

External Identifiers

PubChem CID	853180
ChEMBL	CHEMBL1162480
ZINC

Physicochemical Properties

Molecular Weight:	118.06
ALogP:	-0.2843
MLogP:	1.68
XLogP:	0.064
# Rotatable Bonds:	6
Polar Surface Area:	57.53
# H-Bond Aceptor:	3
# H-Bond Donor:	2
# Rings:	0
# Heavy Atoms:	8

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