NPASS Natural Product

Natural Product: NPC111474

Natural Product ID:	NPC111474
Common Name:	P-Xyloquinone
IUPAC Name:	2,5-dimethylcyclohexa-2,5-diene-1,4-dione
Synonyms:	2,5-Dimethyl Benzoquinone; 2,5-Dimethyl-[1,4]Benzoquinone
Molecular Formula:	C8H8O2
Standard InCHIKey:	MYKLQMNSFPAPLZ-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C8H8O2/c1-5-3-8(10)6(2)4-7(5)9/h3-4H,1-2H3
Canonical SMILES:	CC1=CC(=O)C(=CC1=O)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Show entries

Search:

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO30938	Perithalia capillaris	Species	Sporochnaceae	Eukaryota		New Zealand		PMID[18052030]

Showing 1 to 1 of 1 entries

Previous1Next

Biological Activity

Activity Type	# Activity
GI50	58
IC50	3
MIC	6
Others	1

Activity Type	# Activity
Cell Line	60
Individual Protein	1
Organism	7

Show entries

Search:

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT111	Cell Line	K562	Homo sapiens	GI50		1210.6	nM	24547740
NPT111	Cell Line	K562	Homo sapiens	IC50	=	750	nM	20373816
NPT112	Cell Line	MOLT-4	Homo sapiens	GI50		397.19	nM	19786608
NPT116	Cell Line	HL-60	Homo sapiens	IC50	=	640	nM	24087924
NPT116	Cell Line	HL-60	Homo sapiens	GI50		641.21	nM	PubChem BioAssay data set
NPT139	Cell Line	HT-29	Homo sapiens	GI50		13091.82	nM	24893224
NPT146	Cell Line	SK-OV-3	Homo sapiens	GI50		2552.7	nM	18471021
NPT147	Cell Line	SK-MEL-2	Homo sapiens	GI50		1981.53	nM	3373220
NPT148	Cell Line	HCT-15	Homo sapiens	GI50		1393.16	nM	25453801
NPT168	Cell Line	P388	Mus musculus	GI50		58.34	nM	DrugMatrix in vitro pharmacology data

Showing 1 to 10 of 68 entries

Previous1 2 3 4 5 6 7Next

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 NPC111474 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	54
0.1-0.2	5225
0.2-0.3	15657
0.3-0.4	6702
0.4-0.5	2539
0.5-0.6	542
0.6-0.7	127
0.7-0.8	33
0.8-0.85	6
0.85-0.9	3
0.9-0.95	1
0.95-1	0

Show entries

Search:

Similarity Score	Similarity Level	Natural Product ID
0.5862	Remote Similarity	NPC285594
0.5862	Remote Similarity	NPC38455
0.5862	Remote Similarity	NPC96551
0.5862	Remote Similarity	NPC259261
0.5873	Remote Similarity	NPC188292

Showing 1 to 5 of 200 entries

Previous1 2 3 4 5…40Next

Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC111474 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	66
0.1-0.2	4564
0.2-0.3	3794
0.3-0.4	550
0.4-0.5	139
0.5-0.6	38
0.6-0.7	9
0.7-0.8	1
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Show entries

Search:

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.56	Remote Similarity	NPD6096	Approved
0.56	Remote Similarity	NPD6097	Approved
0.5614	Remote Similarity	NPD9286	Clinical (unspecified phase)
0.5692	Remote Similarity	NPD4691	Approved
0.5714	Remote Similarity	NPD9411	Phase 1

Showing 1 to 5 of 20 entries

Previous1 2 3 4Next

Structure

External Identifiers

PubChem CID	8718
ChEMBL	CHEMBL150457
ZINC

Physicochemical Properties

Molecular Weight:	136.05
ALogP:	1.0874
MLogP:	2.12
XLogP:	0.134
# Rotatable Bonds:	2
Polar Surface Area:	34.14
# H-Bond Aceptor:	2
# H-Bond Donor:	0
# Rings:	1
# Heavy Atoms:	10

Download Data

Data Type	Select
General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
Similar NPs/Drugs