NPASS Natural Product

Natural Product: NPC13020

Natural Product ID:	NPC13020
Common Name:	5-(2-Aminoethyl)-2-Methoxyphenol
IUPAC Name:	5-(2-aminoethyl)-2-methoxyphenol
Synonyms:
Molecular Formula:	C9H13NO2
Standard InCHIKey:	WJXQFVMTIGJBFX-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C9H13NO2/c1-12-9-3-2-7(4-5-10)6-8(9)11/h2-3,6,11H,4-5,10H2,1H3
Canonical SMILES:	NCCc1ccc(c(c1)O)OC
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
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	blood			PMID[6518609]

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Biological Activity

Activity Type	# Activity
AC50	2
Potency	10

Activity Type	# Activity
Individual Protein	9
Others	3

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT109	Individual Protein	Cytochrome P450 3A4	Homo sapiens	Potency	=	39810.7	nM	PubChem BioAssay data set
NPT109	Individual Protein	Cytochrome P450 3A4	Homo sapiens	AC50	=	39810.72	nM	PubChem BioAssay data set
NPT163	Individual Protein	Nuclear factor NF-kappa-B p105 subunit	Homo sapiens	Potency	=	3.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		35481.3	nM	PubChem BioAssay data set
NPT208	Individual Protein	Cytochrome P450 1A2	Homo sapiens	AC50	=	15848.93	nM	PubChem BioAssay data set
NPT210	Individual Protein	Thyroid stimulating hormone receptor	Homo sapiens	Potency	=	6309.6	nM	PubChem BioAssay data set
NPT95	Individual Protein	Muscarinic acetylcholine receptor M1	Rattus norvegicus	Potency	=	28183.8	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 NPC13020 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	113
0.1-0.2	1041
0.2-0.3	4394
0.3-0.4	9322
0.4-0.5	3131
0.5-0.6	6706
0.6-0.7	4722
0.7-0.8	1328
0.8-0.85	91
0.85-0.9	36
0.9-0.95	4
0.95-1	1

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Similarity Score	Similarity Level	Natural Product ID
0.7863	Intermediate Similarity	NPC117214
0.7863	Intermediate Similarity	NPC298757
0.7863	Intermediate Similarity	NPC234400
0.7863	Intermediate Similarity	NPC53305
0.7872	Intermediate Similarity	NPC5462

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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 NPC13020 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	122
0.1-0.2	728
0.2-0.3	1323
0.3-0.4	2349
0.4-0.5	2265
0.5-0.6	1416
0.6-0.7	709
0.7-0.8	226
0.8-0.85	15
0.85-0.9	8
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7101	Intermediate Similarity	NPD1712	Approved
0.7111	Intermediate Similarity	NPD2562	Approved
0.7111	Intermediate Similarity	NPD2561	Approved
0.7122	Intermediate Similarity	NPD5163	Phase 2
0.7124	Intermediate Similarity	NPD6818	Clinical (unspecified phase)

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Structure

External Identifiers

PubChem CID	1748
ChEMBL	CHEMBL1492473
ZINC

Physicochemical Properties

Molecular Weight:	167.09
ALogP:	-0.9948
MLogP:	2.12
XLogP:	0.66
# Rotatable Bonds:	6
Polar Surface Area:	55.48
# H-Bond Aceptor:	1
# H-Bond Donor:	2
# Rings:	1
# Heavy Atoms:	12

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