NPASS Natural Product

Natural Product: NPC148000

Natural Product ID:	NPC148000
Common Name:	Desacetyl-Beta-Cyclopyrethrosin
IUPAC Name:	(3aS,4R,4aS,8R,8aR,9aS)-4,8-dihydroxy-8a-methyl-3,5-dimethylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
Synonyms:	Desacetyl-Beta-Cyclopyrethrosin
Molecular Formula:	C15H20O4
Standard InCHIKey:	XUTVRCGEUDNRBV-XFKURJONSA-N
Standard InCHI:	InChI=1S/C15H20O4/c1-7-4-5-10(16)15(3)6-9-11(13(17)12(7)15)8(2)14(18)19-9/h9-13,16-17H,1-2,4-6H2,3H3/t9-,10+,11+,12+,13-,15-/m0/s1
Canonical SMILES:	O=C1O[C@@H]2[C@@H](C1=C)[C@H](O)[C@@H]1[C@](C2)(C)[C@H](O)CCC1=C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO11310	Baorangia pseudocalopus	Species	Boletaceae	Eukaryota	UNPD*
NPO25745	Grindelia arenicola	Species	Asteraceae	Eukaryota	UNPD*
NPO26031	Acacia auriculiformis	Species	Fabaceae	Eukaryota	UNPD*
NPO26136	Abuta racemosa	Species	Menispermaceae	Eukaryota	UNPD*
NPO26268	Salvia aethiopis	Species	Lamiaceae	Eukaryota	UNPD*
NPO26379	Metrosideros umbellata	Species	Myrtaceae	Eukaryota	UNPD*
NPO26431	Aplophyllum sieversii	NA	NA	NA	UNPD*
NPO26454	Acacia oswaldii	Species	Fabaceae	Eukaryota	UNPD*
NPO26536	Garcinia humilis	Species	Clusiaceae	Eukaryota	UNPD*
NPO26658	Commiphora dalzielii	Species	Burseraceae	Eukaryota	UNPD*

Showing 1 to 10 of 14 entries

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Biological Activity

Activity Type	# Activity
GI50	3
MIC	15
Others	2

Activity Type	# Activity
Cell Line	5
Organism	15

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1190	Organism	Salmonella enterica	Salmonella enterica	MIC	=	25	ug/ml	20112996
NPT141	Organism	Agrobacterium tumefaciens	Agrobacterium tumefaciens	MIC	=	25	ug/ml	20112996
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	50	ug/ml	12762812
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	0.625	ug/ml	20112996
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	25	ug/ml	20112996
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	50	ug/ml	12762812
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	25	ug/ml	20112996
NPT20	Organism	Candida albicans	Candida albicans	MIC	=	25	ug/ml	20112996
NPT314	Organism	Bacillus cereus	Bacillus cereus	MIC	=	50	ug/ml	12762812
NPT314	Organism	Bacillus cereus	Bacillus cereus	MIC	=	6.25	ug/ml	20112996

Showing 1 to 10 of 19 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 NPC148000 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	128
0.1-0.2	868
0.2-0.3	2845
0.3-0.4	4831
0.4-0.5	10525
0.5-0.6	4490
0.6-0.7	4885
0.7-0.8	2110
0.8-0.85	141
0.85-0.9	38
0.9-0.95	19
0.95-1	9

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Similarity Score	Similarity Level	Natural Product ID
0.8	Intermediate Similarity	NPC236585
0.8	Intermediate Similarity	NPC475951
0.8	Intermediate Similarity	NPC148279
0.8	Intermediate Similarity	NPC94650
0.8019	Intermediate Similarity	NPC157441

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 NPC148000 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	141
0.1-0.2	1548
0.2-0.3	3566
0.3-0.4	2485
0.4-0.5	893
0.5-0.6	289
0.6-0.7	201
0.7-0.8	38
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
0.6214	Remote Similarity	NPD4249	Approved
0.6226	Remote Similarity	NPD5284	Approved
0.6226	Remote Similarity	NPD5281	Approved
0.623	Remote Similarity	NPD6908	Approved
0.623	Remote Similarity	NPD6909	Approved

Showing 1 to 5 of 200 entries

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Structure

External Identifiers

PubChem CID	21629647
ChEMBL	CHEMBL468246
ZINC

Physicochemical Properties

Molecular Weight:	264.14
ALogP:	-0.4671
MLogP:	2.67
XLogP:	0.355
# Rotatable Bonds:	3
Polar Surface Area:	66.76
# H-Bond Aceptor:	4
# H-Bond Donor:	2
# Rings:	3
# Heavy Atoms:	19

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