NPASS Natural Product

Natural Product: NPC314821

Natural Product ID:	NPC314821
Common Name:	[(2R,3S,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl] Dihydrogen Phosphate
IUPAC Name:	[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate
Synonyms:
Molecular Formula:	C6H13O9P
Standard InCHIKey:	HXXFSFRBOHSIMQ-RWOPYEJCSA-N
Standard InCHI:	InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5+,6-/m1/s1
Canonical SMILES:	OC[C@H]1O[C@H](OP(=O)(O)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	Isolation Part	Collection Location	Collection Time	Reference
NPO10330	Streptomyces coelicolor	Species	Streptomycetaceae	Bacteria				StreptomeDB*

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Biological Activity

Activity Type	# Activity
Others	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
NPT12	Individual Protein	Human immunodeficiency virus type 1 integrase	Human immunodeficiency virus 1	Inhibition	<	50	%	10841789

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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 NPC314821 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	856
0.1-0.2	8975
0.2-0.3	13515
0.3-0.4	5789
0.4-0.5	1396
0.5-0.6	217
0.6-0.7	72
0.7-0.8	42
0.8-0.85	10
0.85-0.9	15
0.9-0.95	0
0.95-1	2

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Similarity Score	Similarity Level	Natural Product ID
0.56	Remote Similarity	NPC308489
0.56	Remote Similarity	NPC472174
0.56	Remote Similarity	NPC472173
0.5625	Remote Similarity	NPC326557
0.5634	Remote Similarity	NPC179823

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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 NPC314821 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	1598
0.1-0.2	5325
0.2-0.3	1547
0.3-0.4	451
0.4-0.5	138
0.5-0.6	49
0.6-0.7	26
0.7-0.8	14
0.8-0.85	4
0.85-0.9	7
0.9-0.95	0
0.95-1	2

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.5625	Remote Similarity	NPD884	Clinical (unspecified phase)
0.5625	Remote Similarity	NPD885	Approved
0.5714	Remote Similarity	NPD8236	Phase 1
0.5714	Remote Similarity	NPD8234	Approved
0.5714	Remote Similarity	NPD8235	Approved

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Structure

External Identifiers

PubChem CID	439279
ChEMBL	CHEMBL291890
ZINC

Physicochemical Properties

Molecular Weight:	260.03
ALogP:	-2.4492
MLogP:	1.02
XLogP:	-3.355
# Rotatable Bonds:	9
Polar Surface Area:	166.72
# H-Bond Aceptor:	9
# H-Bond Donor:	6
# Rings:	1
# Heavy Atoms:	16

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