NPASS Natural Product

Natural Product: NPC226578

Natural Product ID:	NPC226578
Common Name:	2-Acetyl-5-Hydroxy-Naphtho[2,3-B]Furan-4,9-Dione
IUPAC Name:	2-acetyl-5-hydroxybenzo[f][1]benzofuran-4,9-dione
Synonyms:
Molecular Formula:	C14H8O5
Standard InCHIKey:	RABXYJBFTPBKKL-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C14H8O5/c1-6(15)10-5-8-12(17)11-7(3-2-4-9(11)16)13(18)14(8)19-10/h2-5,16H,1H3
Canonical SMILES:	CC(=O)c1oc2c(c1)C(=O)c1c(C2=O)cccc1O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Collection Location	Reference
NPO12083	Hydnellum zonatum	Species	Thelephoraceae	Eukaryota		UNPD*
NPO3751	Orthantha lutea	NA	NA	NA		UNPD*
NPO487	Tabebuia avellanedae	Species	Bignoniaceae	Eukaryota	Brazil	PMID[19674905]
NPO487	Tabebuia avellanedae	Species	Bignoniaceae	Eukaryota		UNPD*

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Biological Activity

Activity Type	# Activity
EC50	3
IC50	1
MIC	12
Others	5

Activity Type	# Activity
Cell Line	4
Organism	12
Others	5

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	1.56	ug/ml	19674905
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	>	100	ug/ml	19674905
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	>	100	ug/ml	19674905
NPT2	Others	Unspecified		Activity	=	0	%	19674905
NPT2	Others	Unspecified		Activity	=	7.1	%	19674905
NPT2	Others	Unspecified		Activity	=	23.7	%	19674905
NPT2	Others	Unspecified		Activity	=	56	%	19674905
NPT2	Others	Unspecified		IC50	=	37200	nM	19674905
NPT20	Organism	Candida albicans	Candida albicans	MIC	>	100	ug/ml	19674905
NPT306	Cell Line	PC-3	Homo sapiens	EC50	=	840	nM	19674905

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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 NPC226578 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	308
0.1-0.2	1372
0.2-0.3	2609
0.3-0.4	6628
0.4-0.5	6434
0.5-0.6	3118
0.6-0.7	5077
0.7-0.8	4821
0.8-0.85	479
0.85-0.9	33
0.9-0.95	6
0.95-1	4

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Similarity Score	Similarity Level	Natural Product ID
0.8214	Intermediate Similarity	NPC5671
0.8214	Intermediate Similarity	NPC77179
0.8217	Intermediate Similarity	NPC116604
0.8217	Intermediate Similarity	NPC473201
0.8217	Intermediate Similarity	NPC302783

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 NPC226578 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	318
0.1-0.2	992
0.2-0.3	1396
0.3-0.4	2589
0.4-0.5	2108
0.5-0.6	1179
0.6-0.7	424
0.7-0.8	146
0.8-0.85	6
0.85-0.9	2
0.9-0.95	1
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6821	Remote Similarity	NPD7875	Clinical (unspecified phase)
0.6833	Remote Similarity	NPD3658	Clinical (unspecified phase)
0.6835	Remote Similarity	NPD8032	Phase 2
0.6842	Remote Similarity	NPD1611	Approved
0.6857	Remote Similarity	NPD7229	Phase 3

Showing 1 to 5 of 200 entries

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Structure

External Identifiers

PubChem CID	10015259
ChEMBL	CHEMBL611361
ZINC

Physicochemical Properties

Molecular Weight:	256.04
ALogP:	-1.3959
MLogP:	2.45
XLogP:	0.767
# Rotatable Bonds:	3
Polar Surface Area:	84.58
# H-Bond Aceptor:	3
# H-Bond Donor:	1
# Rings:	3
# Heavy Atoms:	19

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