NPASS Natural Product

Natural Product: NPC14144

Natural Product ID:	NPC14144
Common Name:	(2S,3R,4S,5R,6R)-6-(Methoxymethyl)Oxane-2,3,4,5-Tetrol
IUPAC Name:	(2S,3R,4S,5R,6R)-6-(methoxymethyl)oxane-2,3,4,5-tetrol
Synonyms:
Molecular Formula:	C7H14O6
Standard InCHIKey:	QWJKEQVWXSYDJA-PZRMXXKTSA-N
Standard InCHI:	InChI=1S/C7H14O6/c1-12-2-3-4(8)5(9)6(10)7(11)13-3/h3-11H,2H2,1H3/t3-,4+,5+,6-,7+/m1/s1
Canonical SMILES:	COC[C@H]1O[C@H](O)[C@@H]([C@H]([C@H]1O)O)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO3359	Psidium guajava	Species	Myrtaceae	Eukaryota	UNPD*
NPO6936	Mosla punctata	Species	Lamiaceae	Eukaryota	UNPD*
NPO7258	Raspaciona aculeata	Species	Raspailiidae	Eukaryota	UNPD*
NPO7858	Cinnamomum insulari-montanum	Species	Lauraceae	Eukaryota	UNPD*
NPO8296	Calamintha ashei	Species	Lamiaceae	Eukaryota	UNPD*
NPO9611	Pulicaria odora	Species	Asteraceae	Eukaryota	UNPD*

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Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Others	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IC50	=	2180000	nM	9871721

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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 NPC14144 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	615
0.1-0.2	6319
0.2-0.3	13817
0.3-0.4	6756
0.4-0.5	2683
0.5-0.6	500
0.6-0.7	95
0.7-0.8	47
0.8-0.85	13
0.85-0.9	22
0.9-0.95	6
0.95-1	16

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Similarity Score	Similarity Level	Natural Product ID
0.5972	Remote Similarity	NPC314968
0.6	Remote Similarity	NPC138273
0.6027	Remote Similarity	NPC158302
0.6027	Remote Similarity	NPC22742
0.6027	Remote Similarity	NPC170595

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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 NPC14144 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	1201
0.1-0.2	5327
0.2-0.3	1784
0.3-0.4	538
0.4-0.5	172
0.5-0.6	75
0.6-0.7	25
0.7-0.8	16
0.8-0.85	4
0.85-0.9	12
0.9-0.95	2
0.95-1	5

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.5606	Remote Similarity	NPD371	Approved
0.5641	Remote Similarity	NPD361	Discontinued
0.5667	Remote Similarity	NPD3728	Approved
0.5667	Remote Similarity	NPD3730	Approved
0.5714	Remote Similarity	NPD9004	Approved

Showing 1 to 5 of 80 entries

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Structure

External Identifiers

PubChem CID	44269524
ChEMBL	CHEMBL14117
ZINC

Physicochemical Properties

Molecular Weight:	194.08
ALogP:	-2.1049
MLogP:	1.57
XLogP:	-1.607
# Rotatable Bonds:	7
Polar Surface Area:	99.38
# H-Bond Aceptor:	6
# H-Bond Donor:	4
# Rings:	1
# Heavy Atoms:	13

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