NPASS Natural Product

Natural Product: NPC313303

Natural Product ID:	NPC313303
Common Name:	Tromethamine
IUPAC Name:	2-amino-2-(hydroxymethyl)propane-1,3-diol
Synonyms:	THAM; Trometamol; Tromethamine
Molecular Formula:	C4H11NO3
Standard InCHIKey:	LENZDBCJOHFCAS-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2
Canonical SMILES:	OCC(CO)(CO)N
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO23534	Sal	NA	NA	NA	TCMID*
NPO5672	Halitum	NA	NA	NA	TCMID*
NPO20039	Natrii sulfas1	NA	NA	NA	TCMID*

Biological Activity

Activity Type	# Activity
AC50	1
Potency	9

Activity Type	# Activity
Individual Protein	3
Others	6
Protein-Protein Interaction	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT197	Protein-Protein Interaction	Menin/Histone-lysine N-methyltransferase MLL	Homo sapiens	Potency	=	39810.7	nM	PubChem BioAssay data set
NPT483	Individual Protein	Prelamin-A/C	Homo sapiens	Potency	=	354.8	nM	PubChem BioAssay data set
NPT199	Individual Protein	DNA polymerase kappa	Homo sapiens	Potency		26679.5	nM	PubChem BioAssay data set
NPT484	Individual Protein	Luciferin 4-monooxygenase	Photinus pyralis	Potency		36125.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		21845.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		94.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		54873.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		10959.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		0.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		AC50		35481.3	nM	PubChem BioAssay data set

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 NPC313303 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	869
0.1-0.2	22884
0.2-0.3	5897
0.3-0.4	858
0.4-0.5	304
0.5-0.6	66
0.6-0.7	8
0.7-0.8	3
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
0.7436	Intermediate Similarity	NPC107645
0.7059	Intermediate Similarity	NPC84444
0.7059	Intermediate Similarity	NPC145217
0.6757	Remote Similarity	NPC9294
0.6452	Remote Similarity	NPC87529
0.6452	Remote Similarity	NPC94144
0.6286	Remote Similarity	NPC141902
0.625	Remote Similarity	NPC262962
0.6216	Remote Similarity	NPC328729
0.6207	Remote Similarity	NPC236761
0.6176	Remote Similarity	NPC65940
0.5952	Remote Similarity	NPC219143
0.5952	Remote Similarity	NPC226265
0.5806	Remote Similarity	NPC110344
0.5806	Remote Similarity	NPC219266
0.5806	Remote Similarity	NPC88839
0.5758	Remote Similarity	NPC88887
0.5745	Remote Similarity	NPC93888
0.5745	Remote Similarity	NPC270805
0.5714	Remote Similarity	NPC254685
0.5652	Remote Similarity	NPC181588

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC313303 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	898
0.1-0.2	6499
0.2-0.3	1137
0.3-0.4	460
0.4-0.5	128
0.5-0.6	35
0.6-0.7	2
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	2

Similarity Score	Similarity Level	Drug ID	Developmental Stage
1.0	High Similarity	NPD8557	Approved
1.0	High Similarity	NPD8558	Approved
0.6944	Remote Similarity	NPD9112	Discontinued
0.6216	Remote Similarity	NPD8556	Phase 3
0.5952	Remote Similarity	NPD8217	Clinical (unspecified phase)
0.5952	Remote Similarity	NPD8216	Approved
0.5745	Remote Similarity	NPD8624	Approved
0.5714	Remote Similarity	NPD8622	Discontinued
0.5652	Remote Similarity	NPD399	Approved
0.5652	Remote Similarity	NPD400	Approved
0.5652	Remote Similarity	NPD398	Approved
0.5652	Remote Similarity	NPD8810	Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID	6503
ChEMBL	CHEMBL1200391
ZINC

Physicochemical Properties

Molecular Weight:	121.07
ALogP:	-2.3809
MLogP:	1.46
XLogP:	-2.662
# Rotatable Bonds:	7
Polar Surface Area:	86.71
# H-Bond Aceptor:	4
# H-Bond Donor:	4
# Rings:	0
# Heavy Atoms:	8

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