NPASS Natural Product

Natural Product: NPC223393

Natural Product ID:	NPC223393
Common Name:	4,4'-(1E)-1,2-Ethenediylbis-1,2-Benzenediol
IUPAC Name:	4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]benzene-1,2-diol
Synonyms:
Molecular Formula:	C14H12O4
Standard InCHIKey:	DZYRGJKHEGXOCR-OWOJBTEDSA-N
Standard InCHI:	InChI=1S/C14H12O4/c15-11-5-3-9(7-13(11)17)1-2-10-4-6-12(16)14(18)8-10/h1-8,15-18H/b2-1+
Canonical SMILES:	Oc1ccc(cc1O)/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
NPO11391	Polygonum cuspidatum	Species	Polygonaceae	Eukaryota				TCM_Taiwan*

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Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Individual Protein	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT13	Individual Protein	Tyrosine-protein kinase LCK	Homo sapiens	IC50	=	74000	nM	8411012

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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 NPC223393 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	186
0.1-0.2	1398
0.2-0.3	3796
0.3-0.4	10033
0.4-0.5	3109
0.5-0.6	6304
0.6-0.7	4367
0.7-0.8	1418
0.8-0.85	219
0.85-0.9	32
0.9-0.95	26
0.95-1	1

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Similarity Score	Similarity Level	Natural Product ID
0.8137	Intermediate Similarity	NPC51333
0.8137	Intermediate Similarity	NPC275104
0.8137	Intermediate Similarity	NPC78119
0.8144	Intermediate Similarity	NPC25493
0.8144	Intermediate Similarity	NPC113460

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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 NPC223393 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	203
0.1-0.2	1043
0.2-0.3	1278
0.3-0.4	2976
0.4-0.5	2036
0.5-0.6	1130
0.6-0.7	394
0.7-0.8	87
0.8-0.85	11
0.85-0.9	1
0.9-0.95	2
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6604	Remote Similarity	NPD9295	Approved
0.6612	Remote Similarity	NPD9568	Approved
0.6612	Remote Similarity	NPD7325	Clinical (unspecified phase)
0.6613	Remote Similarity	NPD3026	Approved
0.6613	Remote Similarity	NPD3847	Discontinued

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Structure

External Identifiers

PubChem CID	5468835
ChEMBL	CHEMBL99801
ZINC

Physicochemical Properties

Molecular Weight:	244.07
ALogP:	-1.3734
MLogP:	2.56
XLogP:	3.12
# Rotatable Bonds:	6
Polar Surface Area:	80.92
# H-Bond Aceptor:	0
# H-Bond Donor:	4
# Rings:	2
# Heavy Atoms:	18

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