NPASS Natural Product

Natural Product: NPC1075

Natural Product ID:	NPC1075
Common Name:	(Z)-3-(3,4-Dihydroxyphenyl)Prop-2-Enoic Acid
IUPAC Name:	(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
Synonyms:
Molecular Formula:	C9H8O4
Standard InCHIKey:	QAIPRVGONGVQAS-RQOWECAXSA-N
Standard InCHI:	InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2-
Canonical SMILES:	OC(=O)/C=Cc1ccc(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
NPO10000	Rehmanniae radix praeparata	NA	NA	NA	TCMSP*
NPO10082	Citrus unshiu	Species	Rutaceae	Eukaryota	TM-MC*
NPO10084	Equisetum hyemale	Species	Equisetaceae	Eukaryota	TCMID*
NPO10084	Equisetum hyemale	Species	Equisetaceae	Eukaryota	TM-MC*
NPO10189	Abutilon theophrasti	Species	Malvaceae	Eukaryota	TM-MC*
NPO10316	Glechoma longituba	Species	Lamiaceae	Eukaryota	TM-MC*
NPO10449	Arctium lappa	Species	Asteraceae	Eukaryota	TM-MC*
NPO10506	Artemisia apiacea	Species	Asteraceae	Eukaryota	TM-MC*
NPO10861	Dipsacus asper	Species	Caprifoliaceae	Eukaryota	TM-MC*
NPO10969	Epimedium sagittatum	Species	Berberidaceae	Eukaryota	TM-MC*

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Biological Activity

Activity Type	# Activity
AC50	1
Potency	18

Activity Type	# Activity
Individual Protein	15
Others	4

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT149	Individual Protein	Endoplasmic reticulum-associated amyloid beta-peptide-binding protein	Homo sapiens	Potency	=	10000	nM	PubChem BioAssay data set
NPT149	Individual Protein	Endoplasmic reticulum-associated amyloid beta-peptide-binding protein	Homo sapiens	Potency	=	50.1	nM	PubChem BioAssay data set
NPT149	Individual Protein	Endoplasmic reticulum-associated amyloid beta-peptide-binding protein	Homo sapiens	Potency	=	158.5	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
NPT150	Individual Protein	Anthrax lethal factor	Bacillus anthracis	Potency	=	12589.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		18356.4	nM	PubChem BioAssay data set
NPT210	Individual Protein	Thyroid stimulating hormone receptor	Homo sapiens	Potency	=	7943.3	nM	PubChem BioAssay data set
NPT210	Individual Protein	Thyroid stimulating hormone receptor	Homo sapiens	Potency	=	794.3	nM	PubChem BioAssay data set
NPT211	Individual Protein	Hypoxia-inducible factor 1 alpha	Homo sapiens	Potency	=	7943.3	nM	PubChem BioAssay data set
NPT212	Individual Protein	Cytochrome P450 2C9	Homo sapiens	Potency	=	15848.9	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 NPC1075 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	167
0.1-0.2	1135
0.2-0.3	3174
0.3-0.4	9391
0.4-0.5	4111
0.5-0.6	6313
0.6-0.7	5132
0.7-0.8	1285
0.8-0.85	118
0.85-0.9	46
0.9-0.95	14
0.95-1	3

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Similarity Score	Similarity Level	Natural Product ID
0.7951	Intermediate Similarity	NPC167463
0.7951	Intermediate Similarity	NPC46192
0.7963	Intermediate Similarity	NPC2518
0.7965	Intermediate Similarity	NPC471485
0.7966	Intermediate Similarity	NPC310373

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 NPC1075 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	184
0.1-0.2	933
0.2-0.3	1513
0.3-0.4	2947
0.4-0.5	2053
0.5-0.6	1093
0.6-0.7	362
0.7-0.8	73
0.8-0.85	3
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6454	Remote Similarity	NPD4628	Phase 3
0.6454	Remote Similarity	NPD4110	Phase 3
0.6457	Remote Similarity	NPD4093	Discontinued
0.6462	Remote Similarity	NPD2982	Phase 2
0.6462	Remote Similarity	NPD2983	Phase 2

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Structure

External Identifiers

PubChem CID	1549111
ChEMBL	CHEMBL1320034
ZINC

Physicochemical Properties

Molecular Weight:	180.04
ALogP:	-0.7993
MLogP:	2.01
XLogP:	1.141
# Rotatable Bonds:	5
Polar Surface Area:	77.76
# H-Bond Aceptor:	2
# H-Bond Donor:	3
# Rings:	1
# Heavy Atoms:	13

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