NPASS Natural Product

Natural Product: NPC223893

Natural Product ID:	NPC223893
Common Name:	Mannostatin A
IUPAC Name:	(1R,2R,3R,4S,5R)-4-amino-5-methylsulfanylcyclopentane-1,2,3-triol
Synonyms:	Mannostatin A
Molecular Formula:	C6H13NO3S
Standard InCHIKey:	BLOFGONIVNXZME-YDMGZANHSA-N
Standard InCHI:	InChI=1S/C6H13NO3S/c1-11-6-2(7)3(8)4(9)5(6)10/h2-6,8-10H,7H2,1H3/t2-,3+,4+,5+,6+/m0/s1
Canonical SMILES:	CS[C@H]1[C@H](O)[C@@H]([C@@H]([C@@H]1N)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
NPO25069.8	Streptomyces verticillus var. quintum me3-ag3	Varieties	Streptomycetaceae	Bacteria				StreptomeDB*

Biological Activity

Activity Type	# Activity
IC50	4

Activity Type	# Activity
Individual Protein	1
Others	3

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IC50	=	240	nM	10386924
NPT2	Others	Unspecified		IC50	=	350	nM	10843213
NPT5276	Individual Protein	Mannosyl-oligosaccharide alpha-1,2-mannosidase isoform B	Drosophila melanogaster	IC50	=	150	nM	21295890
NPT2	Others	Unspecified		IC50	=	3000	nM	21295890

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 NPC223893 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	150
0.1-0.2	18921
0.2-0.3	10406
0.3-0.4	1087
0.4-0.5	241
0.5-0.6	78
0.6-0.7	6
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	Natural Product ID
0.6197	Remote Similarity	NPC65832
0.6197	Remote Similarity	NPC10262
0.6197	Remote Similarity	NPC311668
0.6081	Remote Similarity	NPC30126
0.6081	Remote Similarity	NPC474014
0.6081	Remote Similarity	NPC57846
0.5972	Remote Similarity	NPC8979
0.589	Remote Similarity	NPC204709
0.5867	Remote Similarity	NPC8087
0.5867	Remote Similarity	NPC62507
0.5844	Remote Similarity	NPC474928
0.5811	Remote Similarity	NPC193593
0.5811	Remote Similarity	NPC76726
0.5811	Remote Similarity	NPC290106
0.5811	Remote Similarity	NPC143809
0.5789	Remote Similarity	NPC150680
0.5789	Remote Similarity	NPC306462
0.5789	Remote Similarity	NPC69669
0.5789	Remote Similarity	NPC22774
0.5789	Remote Similarity	NPC2432
0.5789	Remote Similarity	NPC218150
0.5775	Remote Similarity	NPC272396
0.5769	Remote Similarity	NPC69798
0.5769	Remote Similarity	NPC473952
0.5769	Remote Similarity	NPC77191
0.5769	Remote Similarity	NPC315980
0.5769	Remote Similarity	NPC116377
0.5769	Remote Similarity	NPC303798
0.5769	Remote Similarity	NPC101746
0.5769	Remote Similarity	NPC286851
0.5696	Remote Similarity	NPC129100
0.5696	Remote Similarity	NPC322801
0.5696	Remote Similarity	NPC291650
0.5679	Remote Similarity	NPC473710
0.5679	Remote Similarity	NPC475694
0.5641	Remote Similarity	NPC471780
0.5641	Remote Similarity	NPC471892
0.5641	Remote Similarity	NPC223386
0.5641	Remote Similarity	NPC198341
0.5641	Remote Similarity	NPC142290
0.5641	Remote Similarity	NPC75435
0.561	Remote Similarity	NPC255535
0.561	Remote Similarity	NPC299603
0.561	Remote Similarity	NPC28959
0.561	Remote Similarity	NPC137554
0.561	Remote Similarity	NPC285014

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC223893 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	136
0.1-0.2	5788
0.2-0.3	2465
0.3-0.4	593
0.4-0.5	150
0.5-0.6	29
0.6-0.7	0
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
0.5946	Remote Similarity	NPD9239	Approved
0.5946	Remote Similarity	NPD9240	Approved
0.5789	Remote Similarity	NPD9026	Phase 2
0.5789	Remote Similarity	NPD9029	Phase 3
0.5789	Remote Similarity	NPD9027	Phase 3
0.5789	Remote Similarity	NPD9028	Phase 2
0.5696	Remote Similarity	NPD9033	Approved
0.5696	Remote Similarity	NPD9031	Approved
0.5696	Remote Similarity	NPD9032	Approved
0.5696	Remote Similarity	NPD9030	Approved

Structure

External Identifiers

PubChem CID	124189
ChEMBL	CHEMBL9623
ZINC

Physicochemical Properties

Molecular Weight:	179.06
ALogP:	-1.6899
MLogP:	1.57
XLogP:	-0.558
# Rotatable Bonds:	6
Polar Surface Area:	112.01
# H-Bond Aceptor:	4
# H-Bond Donor:	4
# Rings:	1
# Heavy Atoms:	11

Download Data

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