NPASS Natural Product

Natural Product: NPC150950

Natural Product ID:	NPC150950
Common Name:	Thiamine
IUPAC Name:	2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol
Synonyms:	Betaxin; Thiamine; Thiamine (vit b1); Vitamin B 1
Molecular Formula:	C12H17N4OS
Standard InCHIKey:	JZRWCGZRTZMZEH-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1
Canonical SMILES:	OCCc1sc[n+](c1C)Cc1cnc([nH]c1=N)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO10540	Passiflora incarnata	Species	Passifloraceae	Eukaryota	UNPD*
NPO10550	Artemisia hanseniana	Species	Asteraceae	Eukaryota	UNPD*
NPO11248	Tachigalia paniculata	NA	NA	NA	UNPD*
NPO11488	Alstonia muelleriana	Species	Apocynaceae	Eukaryota	UNPD*
NPO11492	Kopsia grandifolia	Species	Apocynaceae	Eukaryota	UNPD*
NPO11642	Dacrydium cupressinum	Species	Podocarpaceae	Eukaryota	UNPD*
NPO11998	Ledebouria socialis	Species	Hyacinthaceae	Eukaryota	UNPD*
NPO12001	Saccharomyces pastori	Species	Saccharomycetaceae	Eukaryota	UNPD*
NPO12357	Lycopus europaeus	Species	Lamiaceae	Eukaryota	UNPD*
NPO12509	Dipterocarpus dyeri	Species	Dipterocarpaceae	Eukaryota	UNPD*

Showing 1 to 10 of 60 entries

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Biological Activity

Activity Type	# Activity
IC50	1
Kd	1
Ki	2
Others	5

Activity Type	# Activity
Individual Protein	9

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1544	Individual Protein	Solute carrier family 22 member 2	Rattus norvegicus	Ki	=	646000	nM	11758759
NPT434	Individual Protein	Solute carrier family 22 member 5	Mus musculus	Activity	=	65.9	%	11160873
NPT435	Individual Protein	Solute carrier family 22 member 1	Rattus norvegicus	Ki	=	736000	nM	11758759
NPT4360	Individual Protein	Solute carrier family 22 member 1	Mus musculus	Activity	=	0	%	11060354
NPT4360	Individual Protein	Solute carrier family 22 member 1	Mus musculus	Activity	=	12.7	%	10216142
NPT4718	Individual Protein	Transketolase	Homo sapiens	Kd	=	6800000	nM	18182286
NPT613	Individual Protein	Solute carrier family 22 member 1	Homo sapiens	Activity	=	0.434	nM	12606755
NPT918	Individual Protein	Heat shock protein HSP 90-alpha	Homo sapiens	Inhibition	=	40	%	10.1007/s00044-011-9557-9
NPT918	Individual Protein	Heat shock protein HSP 90-alpha	Homo sapiens	IC50	=	12500	nM	10.1007/s00044-011-9557-9

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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 NPC150950 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	157
0.1-0.2	16830
0.2-0.3	9980
0.3-0.4	2643
0.4-0.5	1212
0.5-0.6	61
0.6-0.7	0
0.7-0.8	1
0.8-0.85	0
0.85-0.9	0
0.9-0.95	3
0.95-1	2

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Similarity Score	Similarity Level	Natural Product ID
0.7581	Intermediate Similarity	NPC162460
0.9098	High Similarity	NPC320833
0.9098	High Similarity	NPC317197
0.9167	High Similarity	NPC329165
1.0	High Similarity	NPC125076

Showing 1 to 5 of 6 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 NPC150950 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	115
0.1-0.2	1095
0.2-0.3	2978
0.3-0.4	3167
0.4-0.5	1666
0.5-0.6	132
0.6-0.7	4
0.7-0.8	2
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	2

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.5632	Remote Similarity	NPD1122	Clinical (unspecified phase)
0.5686	Remote Similarity	NPD515	Phase 1
0.5699	Remote Similarity	NPD3474	Discovery
0.5714	Remote Similarity	NPD6270	Approved
0.5737	Remote Similarity	NPD3469	Phase 3

Showing 1 to 5 of 20 entries

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Structure

External Identifiers

PubChem CID	1130
ChEMBL	CHEMBL1547
ZINC

Physicochemical Properties

Molecular Weight:	265.11
ALogP:	-2.3748
MLogP:	2.12
XLogP:	0.641
# Rotatable Bonds:	7
Polar Surface Area:	100.59
# H-Bond Aceptor:	4
# H-Bond Donor:	3
# Rings:	2
# Heavy Atoms:	18

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