NPASS Natural Product

Natural Product: NPC85276

Natural Product ID:	NPC85276
Common Name:	Deoxiepinephrine
IUPAC Name:	4-[2-(methylamino)ethyl]benzene-1,2-diol
Synonyms:
Molecular Formula:	C9H13NO2
Standard InCHIKey:	NGKZFDYBISXGGS-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C9H13NO2/c1-10-5-4-7-2-3-8(11)9(12)6-7/h2-3,6,10-12H,4-5H2,1H3
Canonical SMILES:	CNCCc1ccc(c(c1)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	Reference
NPO10089	Polyalthia barnesii	Species	Annonaceae	Eukaryota	UNPD*
NPO10968	Striga lutea	Species	Orobanchaceae	Eukaryota	UNPD*
NPO11306	Crotalaria medicaginea	Species	Fabaceae	Eukaryota	UNPD*
NPO12053	Eria alba	Species	Orchidaceae	Eukaryota	UNPD*
NPO12164	Monnieria trifolia	NA	NA	NA	UNPD*
NPO12280	Sidastrum burrerense	Species	Malvaceae	Eukaryota	UNPD*
NPO12374	Psychotria st	Species	Rubiaceae	Eukaryota	UNPD*
NPO15185	Yucca recurvifolia	Species	Asparagaceae	Eukaryota	UNPD*
NPO2342	Cytisus scoparius	Species	Fabaceae	Eukaryota	UNPD*
NPO26187	Fritillaria stenanthera	Species	Liliaceae	Eukaryota	UNPD*

Showing 1 to 10 of 18 entries

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Biological Activity

Activity Type	# Activity
AC50	2
Others	2
Potency	42

Activity Type	# Activity
Cell Line	1
Individual Protein	40
Organism	2
Others	3

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT104	Individual Protein	Cerebroside-sulfatase	Homo sapiens	Potency		2393.4	nM	PubChem BioAssay data set
NPT135	Individual Protein	Chromobox protein homolog 1	Homo sapiens	Potency		10621.3	nM	PubChem BioAssay data set
NPT1482	Individual Protein	2,3-bisphosphoglycerate-independent phosphoglycerate mutase	Leishmania major	Potency		23934.1	nM	PubChem BioAssay data set
NPT149	Individual Protein	Endoplasmic reticulum-associated amyloid beta-peptide-binding protein	Homo sapiens	Potency	=	25118.9	nM	PubChem BioAssay data set
NPT149	Individual Protein	Endoplasmic reticulum-associated amyloid beta-peptide-binding protein	Homo sapiens	Potency	=	1258.9	nM	PubChem BioAssay data set
NPT163	Individual Protein	Nuclear factor NF-kappa-B p105 subunit	Homo sapiens	Potency	=	2238.7	nM	PubChem BioAssay data set
NPT198	Individual Protein	Vitamin D receptor	Homo sapiens	Potency		89125.1	nM	PubChem BioAssay data set
NPT199	Individual Protein	DNA polymerase kappa	Homo sapiens	Potency		37685.8	nM	PubChem BioAssay data set
NPT199	Individual Protein	DNA polymerase kappa	Homo sapiens	Potency		10000	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		12995.3	nM	PubChem BioAssay data set

Showing 1 to 10 of 41 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 NPC85276 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	107
0.1-0.2	984
0.2-0.3	5474
0.3-0.4	7962
0.4-0.5	5730
0.5-0.6	7566
0.6-0.7	2633
0.7-0.8	386
0.8-0.85	32
0.85-0.9	11
0.9-0.95	4
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.7281	Intermediate Similarity	NPC138117
0.7292	Intermediate Similarity	NPC147390
0.7292	Intermediate Similarity	NPC428
0.7292	Intermediate Similarity	NPC476571
0.7292	Intermediate Similarity	NPC246587

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 NPC85276 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	108
0.1-0.2	582
0.2-0.3	1159
0.3-0.4	2203
0.4-0.5	2623
0.5-0.6	1778
0.6-0.7	514
0.7-0.8	144
0.8-0.85	20
0.85-0.9	20
0.9-0.95	10
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6957	Remote Similarity	NPD839	Approved
0.6957	Remote Similarity	NPD840	Approved
0.6963	Remote Similarity	NPD558	Phase 2
0.6985	Remote Similarity	NPD3594	Approved
0.6985	Remote Similarity	NPD3595	Approved

Showing 1 to 5 of 200 entries

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Structure

External Identifiers

PubChem CID	4382
ChEMBL	CHEMBL31088
ZINC

Physicochemical Properties

Molecular Weight:	167.09
ALogP:	-0.9715
MLogP:	2.12
XLogP:	0.96
# Rotatable Bonds:	6
Polar Surface Area:	52.49
# H-Bond Aceptor:	1
# H-Bond Donor:	3
# Rings:	1
# Heavy Atoms:	12

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