NPASS Natural Product

Natural Product: NPC156461

Natural Product ID:	NPC156461
Common Name:	Adenosine
IUPAC Name:	(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Synonyms:	Adenocard; Adenocor; Adenoscan; Adenosine; SR-96225
Molecular Formula:	C10H13N5O4
Standard InCHIKey:	OIRDTQYFTABQOQ-KQYNXXCUSA-N
Standard InCHI:	InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
Canonical SMILES:	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO10098	Glycosmis pseudoracemosa	Species	Rutaceae	Eukaryota	UNPD*
NPO10434	Rhodospirillum rubrum	Species	Rhodospirillaceae	Bacteria	UNPD*
NPO10476	Agaricus blazei	Species	Agaricaceae	Eukaryota	UNPD*
NPO10540	Passiflora incarnata	Species	Passifloraceae	Eukaryota	UNPD*
NPO10856	Passiflora edulis	Species	Passifloraceae	Eukaryota	UNPD*
NPO11014	Allium tuberosum	Species	Amaryllidaceae	Eukaryota	TCM_Taiwan*
NPO11014	Allium tuberosum	Species	Amaryllidaceae	Eukaryota	TM-MC*
NPO11021	Moringa oleifera	Species	Moringaceae	Eukaryota	UNPD*
NPO11072	Geigeria schinzii	Species	Asteraceae	Eukaryota	UNPD*
NPO1109	Corydalis persica	Species	Papaveraceae	Eukaryota	UNPD*

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Biological Activity

Activity Type	# Activity
AC50	2
EC50	35
ED50	3
IC50	46
Kd	7
Ki	31
MIC	1
Others	134
Potency	25

Activity Type	# Activity
Cell Line	53
Individual Protein	104
Organism	71
Others	39
Protein Complex	4
Protein Family	8
Protein-Protein Interaction	1
Tissue	4

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1016	Organism	Canis familiaris	Canis lupus familiaris	EC50	=	0.12	nM	3018244
NPT1019	Organism	Trichomonas vaginalis	Trichomonas vaginalis	GI	=	49.7	%	22579483
NPT104	Individual Protein	Cerebroside-sulfatase	Homo sapiens	Potency		4775.5	nM	PubChem BioAssay data set
NPT1049	Organism	Measles virus	Measles virus	MIC50	=	3	ug/ml	4045916
NPT1049	Organism	Measles virus	Measles virus	MIC50	=	2	ug/ml	4045916
NPT1049	Organism	Measles virus	Measles virus	MIC50	>=	200	ug/ml	4045916
NPT1106	Organism	Human poliovirus 1	Human poliovirus 1	MIC50	=	8	ug/ml	4045916
NPT1106	Organism	Human poliovirus 1	Human poliovirus 1	MIC50	>	4	ug/ml	4045916
NPT1106	Organism	Human poliovirus 1	Human poliovirus 1	MIC50	>	400	ug/ml	4045916
NPT1141	Organism	Human herpesvirus 2	Human herpesvirus 2	MIC50	=	4	ug/ml	4045916

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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 NPC156461 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	485
0.1-0.2	21902
0.2-0.3	5187
0.3-0.4	2559
0.4-0.5	546
0.5-0.6	91
0.6-0.7	31
0.7-0.8	29
0.8-0.85	17
0.85-0.9	10
0.9-0.95	17
0.95-1	15

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Similarity Score	Similarity Level	Natural Product ID
0.56	Remote Similarity	NPC60537
0.5602	Remote Similarity	NPC470139
0.561	Remote Similarity	NPC470140
0.5621	Remote Similarity	NPC174020
0.5638	Remote Similarity	NPC47936

Showing 1 to 5 of 149 entries

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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 NPC156461 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	138
0.1-0.2	2057
0.2-0.3	3429
0.3-0.4	2107
0.4-0.5	1085
0.5-0.6	200
0.6-0.7	66
0.7-0.8	30
0.8-0.85	20
0.85-0.9	10
0.9-0.95	13
0.95-1	6

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.56	Remote Similarity	NPD2180	Approved
0.5608	Remote Similarity	NPD2457	Phase 2
0.5608	Remote Similarity	NPD2456	Phase 2
0.5613	Remote Similarity	NPD9290	Approved
0.5622	Remote Similarity	NPD7323	Phase 2

Showing 1 to 5 of 197 entries

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Structure

External Identifiers

PubChem CID	60961
ChEMBL	CHEMBL477
ZINC

Physicochemical Properties

Molecular Weight:	267.10
ALogP:	-2.2791
MLogP:	1.57
XLogP:	-1.809
# Rotatable Bonds:	6
Polar Surface Area:	139.54
# H-Bond Aceptor:	9
# H-Bond Donor:	4
# Rings:	3
# Heavy Atoms:	19

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