NPASS Natural Product

Natural Product: NPC220408

Natural Product ID:	NPC220408
Common Name:	Coixol
IUPAC Name:	6-methoxy-3H-1,3-benzoxazol-2-one
Synonyms:	6-Methoxybenzoxazolinone; Coixol
Molecular Formula:	C8H7NO3
Standard InCHIKey:	MKMCJLMBVKHUMS-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C8H7NO3/c1-11-5-2-3-6-7(4-5)12-8(10)9-6/h2-4H,1H3,(H,9,10)
Canonical SMILES:	COc1ccc2c(c1)oc(n2)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
NPO12126	Coix lacryma-jobi	Species	Poaceae	Eukaryota	TCM_Taiwan*
NPO12126	Coix lacryma-jobi	Species	Poaceae	Eukaryota	HerDing*
NPO12126	Coix lacryma-jobi	Species	Poaceae	Eukaryota	TCMID*
NPO12126.1	Coix lacryma- jobi var. ma - yuen	Varieties	Poaceae	Eukaryota	TCMID*
NPO127	Phragmites australis	Species	Poaceae	Eukaryota	TCMID*
NPO15289	Scoparia dulcis	Species	Plantaginaceae	Eukaryota	TCM_Taiwan*
NPO15289	Scoparia dulcis	Species	Plantaginaceae	Eukaryota	HerDing*
NPO15289	Scoparia dulcis	Species	Plantaginaceae	Eukaryota	TCMID*
NPO15810	Zea mays	Species	Poaceae	Eukaryota	TCM_Taiwan*
NPO23628	Imperata cylindrica	Species	Poaceae	Eukaryota	TCM_Taiwan*

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Biological Activity

Activity Type	# Activity
Others	11

Activity Type	# Activity
Cell Line	3
Organism	6
Others	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1136	Cell Line	mast cells	Mus musculus	Inhibition	=	40	%	2453615
NPT1136	Cell Line	mast cells	Mus musculus	Inhibition	=	47.3	%	2453615
NPT1136	Cell Line	mast cells	Mus musculus	ID50	=	1	10'-3M	2453615
NPT2	Others	Unspecified		Ratio	=	1.5		19819150
NPT2	Others	Unspecified		Activity	=	90	%	19819150
NPT5248	Organism	Sitobion avenae	Sitobion avenae	Activity	=	0		16478213
NPT5248	Organism	Sitobion avenae	Sitobion avenae	Activity	=	0.00048		16478213
NPT5248	Organism	Sitobion avenae	Sitobion avenae	Activity	=	0.00075		16478213
NPT5248	Organism	Sitobion avenae	Sitobion avenae	Activity	=	0.00139		16478213
NPT5248	Organism	Sitobion avenae	Sitobion avenae	Activity	=	0.00296		16478213

Showing 1 to 10 of 11 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 NPC220408 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	357
0.1-0.2	4232
0.2-0.3	8744
0.3-0.4	4846
0.4-0.5	10594
0.5-0.6	1871
0.6-0.7	233
0.7-0.8	10
0.8-0.85	1
0.85-0.9	1
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.6079	Remote Similarity	NPC236668
0.608	Remote Similarity	NPC112766
0.608	Remote Similarity	NPC142688
0.6081	Remote Similarity	NPC132539
0.6087	Remote Similarity	NPC290069

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 NPC220408 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	261
0.1-0.2	800
0.2-0.3	1307
0.3-0.4	2331
0.4-0.5	3128
0.5-0.6	1217
0.6-0.7	104
0.7-0.8	11
0.8-0.85	2
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
0.5796	Remote Similarity	NPD4122	Approved
0.5801	Remote Similarity	NPD7571	Clinical (unspecified phase)
0.5805	Remote Similarity	NPD6736	Discontinued
0.5808	Remote Similarity	NPD4900	Clinical (unspecified phase)
0.5811	Remote Similarity	NPD1788	Approved

Showing 1 to 5 of 200 entries

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Structure

External Identifiers

PubChem CID	10772
ChEMBL	CHEMBL454809
ZINC

Physicochemical Properties

Molecular Weight:	165.04
ALogP:	-0.6662
MLogP:	1.9
XLogP:	0.977
# Rotatable Bonds:	3
Polar Surface Area:	55.49
# H-Bond Aceptor:	1
# H-Bond Donor:	1
# Rings:	2
# Heavy Atoms:	12

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