NPASS Natural Product

Natural Product: NPC108606

Natural Product ID:	NPC108606
Common Name:	Cathine
IUPAC Name:	(1S,2S)-2-amino-1-phenylpropan-1-ol
Synonyms:	Cathine
Molecular Formula:	C9H13NO
Standard InCHIKey:	DLNKOYKMWOXYQA-IONNQARKSA-N
Standard InCHI:	InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/t7-,9+/m0/s1
Canonical SMILES:	O[C@@H](c1ccccc1)[C@@H](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
NPO12513	Ephedrae radix et rhizoma	NA	NA	NA	TCMSP*
NPO12935	Thymus quinquecostatus	Species	Lamiaceae	Eukaryota	TM-MC*
NPO18176	Ephedra sinica	Species	Ephedraceae	Eukaryota	TM-MC*
NPO18176	Ephedra sinica	Species	Ephedraceae	Eukaryota	TCM_Taiwan*
NPO19472	Thymus vulgaris	Species	Lamiaceae	Eukaryota	TM-MC*
NPO21507	Ephedra intermedia	Species	Ephedraceae	Eukaryota	TM-MC*
NPO2196	Scopolia caucasica	Species	Solanaceae	Eukaryota	UNPD*
NPO24196	Eulophia spectabilis	Species	Orchidaceae	Eukaryota	UNPD*
NPO26976	Bupleurum sibiricum	Species	Apiaceae	Eukaryota	UNPD*
NPO28125	Ephedra equisetina	Species	Ephedraceae	Eukaryota	TM-MC*

Showing 1 to 10 of 18 entries

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Biological Activity

Activity Type	# Activity
Ki	1
Potency	5

Activity Type	# Activity
Individual Protein	6

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1528	Individual Protein	Phenylethanolamine N-methyltransferase	Bos taurus	Ki	=	3700000	nM	3172133
NPT211	Individual Protein	Hypoxia-inducible factor 1 alpha	Homo sapiens	Potency	=	6309.6	nM	PubChem BioAssay data set
NPT442	Individual Protein	Ferritin light chain	Equus caballus	Potency	=	251.2	nM	PubChem BioAssay data set
NPT443	Individual Protein	Histone acetyltransferase GCN5	Homo sapiens	Potency		125.9	nM	PubChem BioAssay data set
NPT483	Individual Protein	Prelamin-A/C	Homo sapiens	Potency	=	7943.3	nM	PubChem BioAssay data set

Showing 1 to 5 of 5 entries

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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 NPC108606 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	67
0.1-0.2	521
0.2-0.3	2983
0.3-0.4	9943
0.4-0.5	11487
0.5-0.6	4758
0.6-0.7	970
0.7-0.8	131
0.8-0.85	16
0.85-0.9	2
0.9-0.95	5
0.95-1	6

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Similarity Score	Similarity Level	Natural Product ID
0.6923	Remote Similarity	NPC78954
0.6929	Remote Similarity	NPC88667
0.6931	Remote Similarity	NPC248817
0.6931	Remote Similarity	NPC175313
0.6931	Remote Similarity	NPC286904

Showing 1 to 5 of 200 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 NPC108606 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	92
0.1-0.2	404
0.2-0.3	965
0.3-0.4	2366
0.4-0.5	2866
0.5-0.6	1709
0.6-0.7	598
0.7-0.8	133
0.8-0.85	13
0.85-0.9	6
0.9-0.95	6
0.95-1	3

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6897	Remote Similarity	NPD2234	Approved
0.6897	Remote Similarity	NPD2229	Approved
0.6897	Remote Similarity	NPD2228	Approved
0.6899	Remote Similarity	NPD6817	Clinical (unspecified phase)
0.6903	Remote Similarity	NPD4718	Approved

Showing 1 to 5 of 200 entries

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Structure

External Identifiers

PubChem CID	441457
ChEMBL	CHEMBL1412041
ZINC

Physicochemical Properties

Molecular Weight:	151.10
ALogP:	-1.2597
MLogP:	2.23
XLogP:	2.13
# Rotatable Bonds:	5
Polar Surface Area:	46.25
# H-Bond Aceptor:	2
# H-Bond Donor:	2
# Rings:	1
# Heavy Atoms:	11

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