NPASS Natural Product

Natural Product: NPC133098

Natural Product ID:	NPC133098
Common Name:	Pyrenocine K
IUPAC Name:	(7R)-4-methoxy-7-(2-oxopropyl)-7,8-dihydro-5H-pyrano[4,3-b]pyran-2-one
Synonyms:
Molecular Formula:	C12H14O5
Standard InCHIKey:	GUGDAUYYWAEZBO-QMMMGPOBSA-N
Standard InCHI:	InChI=1S/C12H14O5/c1-7(13)3-8-4-11-9(6-16-8)10(15-2)5-12(14)17-11/h5,8H,3-4,6H2,1-2H3/t8-/m0/s1
Canonical SMILES:	COc1cc(=O)oc2c1CO[C@H](C2)CC(=O)C
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
NPO32626	phomopsis sp.	Species	Valsaceae	Eukaryota				PMID[22233864]

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Biological Activity

Activity Type	# Activity
Others	8

Activity Type	# Activity
Organism	8

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1230	Organism	Bacillus megaterium	Bacillus megaterium	IZ	=	8	mm	18070962
NPT1231	Organism	Microbotryum violaceum	Microbotryum violaceum	IZ	=	5	mm	Open TG-GATES in vivo data: Hematology
NPT1234	Organism	Chlorella fusca	Chlorella fusca	IZ	=	6	mm	Open TG-GATES in vivo data: Hematology
NPT19	Organism	Escherichia coli	Escherichia coli	IZ	=	6	mm	Open TG-GATES in vivo data: Biochemistry
NPT635	Organism	Botryotinia fuckeliana	Botryotinia fuckeliana	IZ	=	0	mm	25856683
NPT825	Organism	Phytophthora infestans	Phytophthora infestans	IZ	=	0	mm	18955514
NPT826	Organism	Magnaporthe oryzae	Magnaporthe oryzae	IZ	=	0	mm	19770282
NPT827	Organism	Mycosphaerella graminicola	Mycosphaerella graminicola	IZ	=	6	mm	12880316

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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 NPC133098 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	104
0.1-0.2	1083
0.2-0.3	4915
0.3-0.4	11279
0.4-0.5	9969
0.5-0.6	2928
0.6-0.7	563
0.7-0.8	45
0.8-0.85	2
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
0.65	Remote Similarity	NPC327106
0.65	Remote Similarity	NPC320119
0.6506	Remote Similarity	NPC10572
0.6512	Remote Similarity	NPC8161
0.6517	Remote Similarity	NPC472007

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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 NPC133098 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	127
0.1-0.2	1746
0.2-0.3	4223
0.3-0.4	2293
0.4-0.5	658
0.5-0.6	107
0.6-0.7	7
0.7-0.8	0
0.8-0.85	0
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
0.5625	Remote Similarity	NPD5785	Approved
0.5625	Remote Similarity	NPD7838	Discovery
0.5648	Remote Similarity	NPD6053	Discontinued
0.5657	Remote Similarity	NPD7839	Suspended
0.5679	Remote Similarity	NPD3704	Approved

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Structure

External Identifiers

PubChem CID	76334677
ChEMBL	CHEMBL2288016
ZINC

Physicochemical Properties

Molecular Weight:	238.08
ALogP:	-0.5596
MLogP:	2.23
XLogP:	0.019
# Rotatable Bonds:	5
Polar Surface Area:	61.83
# H-Bond Aceptor:	5
# H-Bond Donor:	0
# Rings:	2
# Heavy Atoms:	17

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