NPASS Natural Product

Natural Product: NPC326599

Natural Product ID:	NPC326599
Common Name:	4-[(1R)-2-Amino-1-Hydroxyethyl]-2-Methoxyphenol
IUPAC Name:	4-[(1R)-2-amino-1-hydroxyethyl]-2-methoxyphenol
Synonyms:
Molecular Formula:	C9H13NO3
Standard InCHIKey:	YNYAYWLBAHXHLL-QMMMGPOBSA-N
Standard InCHI:	InChI=1S/C9H13NO3/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4,8,11-12H,5,10H2,1H3/t8-/m0/s1
Canonical SMILES:	NC[C@@H](c1ccc(c(c1)OC)O)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO20338	Mus musculus	Species	Muridae	Eukaryota				PMID[19425150]

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Biological Activity

Activity Type	# Activity
Potency	4

Activity Type	# Activity
Individual Protein	3
Others	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT163	Individual Protein	Nuclear factor NF-kappa-B p105 subunit	Homo sapiens	Potency	=	5011.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		29081	nM	PubChem BioAssay data set
NPT95	Individual Protein	Muscarinic acetylcholine receptor M1	Rattus norvegicus	Potency	=	89.1	nM	PubChem BioAssay data set

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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 NPC326599 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	117
0.1-0.2	926
0.2-0.3	3675
0.3-0.4	9651
0.4-0.5	3223
0.5-0.6	6252
0.6-0.7	5466
0.7-0.8	1456
0.8-0.85	99
0.85-0.9	18
0.9-0.95	5
0.95-1	1

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Similarity Score	Similarity Level	Natural Product ID
0.7805	Intermediate Similarity	NPC292792
0.7805	Intermediate Similarity	NPC12278
0.781	Intermediate Similarity	NPC472968
0.781	Intermediate Similarity	NPC470084
0.782	Intermediate Similarity	NPC285289

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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 NPC326599 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	126
0.1-0.2	642
0.2-0.3	1340
0.3-0.4	2505
0.4-0.5	2225
0.5-0.6	1377
0.6-0.7	707
0.7-0.8	198
0.8-0.85	34
0.85-0.9	5
0.9-0.95	2
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.712	Intermediate Similarity	NPD9611	Approved
0.712	Intermediate Similarity	NPD9612	Approved
0.712	Intermediate Similarity	NPD9609	Approved
0.7133	Intermediate Similarity	NPD6658	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD4210	Discontinued

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Structure

External Identifiers

PubChem CID	688100
ChEMBL	CHEMBL1559460
ZINC

Physicochemical Properties

Molecular Weight:	183.09
ALogP:	-1.7611
MLogP:	2.01
XLogP:	-0.37
# Rotatable Bonds:	7
Polar Surface Area:	75.71
# H-Bond Aceptor:	2
# H-Bond Donor:	3
# Rings:	1
# Heavy Atoms:	13

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