NPASS Natural Product

Natural Product: NPC280382

Natural Product ID:	NPC280382
Common Name:	4-(2-Nitrovinyl)Benzene-1,2-Diol
IUPAC Name:	4-[(E)-2-nitroethenyl]benzene-1,2-diol
Synonyms:
Molecular Formula:	C8H7NO4
Standard InCHIKey:	LLJASJHXECDHOM-ONEGZZNKSA-N
Standard InCHI:	InChI=1S/C8H7NO4/c10-7-2-1-6(5-8(7)11)3-4-9(12)13/h1-5,10-11H/b4-3+
Canonical SMILES:	O=N(=O)/C=C/c1ccc(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	Isolation Part	Collection Location	Collection Time	Reference
NPO13952.3	Streptomyces lavendulae 314-39	Subspecies	Streptomycetaceae	Bacteria				StreptomeDB*

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Biological Activity

Activity Type	# Activity
IC50	5

Activity Type	# Activity
Individual Protein	2
Others	2
Protein Family	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IC50	>	500000	nM	1652014
NPT2	Others	Unspecified		IC50	=	2900	nM	1652014
NPT2728	Protein Family	Tyrosine-protein kinase ABL	Homo sapiens	IC50	=	100000	nM	1652014
NPT285	Individual Protein	Epidermal growth factor receptor erbB1	Homo sapiens	IC50	=	8800	nM	1652014
NPT285	Individual Protein	Epidermal growth factor receptor erbB1	Homo sapiens	IC50	=	9000	nM	1479375

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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 NPC280382 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	145
0.1-0.2	1627
0.2-0.3	7106
0.3-0.4	7058
0.4-0.5	5598
0.5-0.6	6974
0.6-0.7	2099
0.7-0.8	270
0.8-0.85	12
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.7117	Intermediate Similarity	NPC325292
0.7117	Intermediate Similarity	NPC29373
0.7117	Intermediate Similarity	NPC210497
0.7117	Intermediate Similarity	NPC55903
0.7117	Intermediate Similarity	NPC94139

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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 NPC280382 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	135
0.1-0.2	963
0.2-0.3	1395
0.3-0.4	2875
0.4-0.5	2421
0.5-0.6	1094
0.6-0.7	240
0.7-0.8	35
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
0.6154	Remote Similarity	NPD6671	Approved
0.6154	Remote Similarity	NPD7157	Approved
0.6159	Remote Similarity	NPD1972	Approved
0.6159	Remote Similarity	NPD1973	Approved
0.6159	Remote Similarity	NPD1969	Clinical (unspecified phase)

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Structure

External Identifiers

PubChem CID	6439158
ChEMBL	CHEMBL78224
ZINC

Physicochemical Properties

Molecular Weight:	181.04
ALogP:	-0.8688
MLogP:	1.79
XLogP:	1.419
# Rotatable Bonds:	5
Polar Surface Area:	83.6
# H-Bond Aceptor:	0
# H-Bond Donor:	2
# Rings:	1
# Heavy Atoms:	13

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