NPASS Natural Product

Natural Product: NPC134252

Natural Product ID:	NPC134252
Common Name:	(3R,4S,5S)-Oxane-2,3,4,5-Tetrol
IUPAC Name:	(3R,4S,5S)-oxane-2,3,4,5-tetrol
Synonyms:
Molecular Formula:	C5H10O5
Standard InCHIKey:	SRBFZHDQGSBBOR-HWQSCIPKSA-N
Standard InCHI:	InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5?/m0/s1
Canonical SMILES:	O[C@H]1COC([C@@H]([C@H]1O)O)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Show entries

Search:

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Reference
NPO11578	Aloe vera	Species	Xanthorrhoeaceae	Eukaryota		TM-MC*
NPO14763	Aloe ferox	Species	Asphodelaceae	Eukaryota		TM-MC*
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	blood	PMID[14988808]
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	cerebrospinal fluid	PMID[12359133]
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	urine	PMID[24023812]
NPO20338	Mus musculus	Species	Muridae	Eukaryota		PMID[19425150]
NPO21324	Plantago major	Species	Plantaginaceae	Eukaryota		TCMID*
NPO2837	Aloe spicata	Species	Asphodelaceae	Eukaryota		TM-MC*
NPO2997	Aloe africana	Species	Xanthorrhoeaceae	Eukaryota		TM-MC*
NPO4520	Allium macrostemon	Species	Amaryllidaceae	Eukaryota		TM-MC*

Showing 1 to 10 of 13 entries

Previous1 2Next

Biological Activity

Activity Type	# Activity
Others	1
Potency	1

Activity Type	# Activity
Individual Protein	2

Show entries

Search:

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1727	Individual Protein	Acrosin	Homo sapiens	Inhibition	=	65	%	7031247
NPT49	Individual Protein	DNA-(apurinic or apyrimidinic site) lyase	Homo sapiens	Potency		19952.6	nM	PubChem BioAssay data set

Showing 1 to 2 of 2 entries

Previous1Next

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 NPC134252 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	970
0.1-0.2	10314
0.2-0.3	12369
0.3-0.4	5649
0.4-0.5	1205
0.5-0.6	238
0.6-0.7	76
0.7-0.8	37
0.8-0.85	6
0.85-0.9	7
0.9-0.95	13
0.95-1	5

Show entries

Search:

Similarity Score	Similarity Level	Natural Product ID
0.5614	Remote Similarity	NPC289979
0.5641	Remote Similarity	NPC199270
0.5641	Remote Similarity	NPC157340
0.5686	Remote Similarity	NPC242655
0.5686	Remote Similarity	NPC38891

Showing 1 to 5 of 173 entries

Previous1 2 3 4 5…35Next

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC134252 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	1764
0.1-0.2	5279
0.2-0.3	1388
0.3-0.4	468
0.4-0.5	147
0.5-0.6	58
0.6-0.7	31
0.7-0.8	16
0.8-0.85	2
0.85-0.9	2
0.9-0.95	5
0.95-1	1

Show entries

Search:

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.5641	Remote Similarity	NPD8226	Approved
0.5821	Remote Similarity	NPD3181	Approved
0.5821	Remote Similarity	NPD389	Phase 3
0.5821	Remote Similarity	NPD9034	Approved
0.5821	Remote Similarity	NPD67	Phase 2

Showing 1 to 5 of 62 entries

Previous1 2 3 4 5…13Next

Structure

External Identifiers

PubChem CID	439195
ChEMBL	CHEMBL1357418
ZINC

Physicochemical Properties

Molecular Weight:	150.05
ALogP:	-2.0027
MLogP:	1.46
XLogP:	-1.454
# Rotatable Bonds:	4
Polar Surface Area:	90.15
# H-Bond Aceptor:	5
# H-Bond Donor:	4
# Rings:	1
# Heavy Atoms:	10

Download Data

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