NPASS Natural Product

Natural Product: NPC228936

Natural Product ID:	NPC228936
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C20H20O3
Standard InCHIKey:	DSVUOBIQVPVZST-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C20H20O3/c1-11(2)6-5-7-14-10-23-20-13(4)18(21)19(22)16-12(3)8-9-15(14)17(16)20/h6,8-10H,5,7H2,1-4H3
Canonical SMILES:	CC(=CCCC1=COC2=C(C)C(=O)C(=O)c3c2c1ccc3C)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
NPO33460	eremophila neglecta	Species	NA	Eukaryota		Australian desert		PMID[17844993]

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Biological Activity

Activity Type	# Activity
MIC	21
Others	7

Activity Type	# Activity
Organism	24
Others	4

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1118	Organism	Streptococcus pneumoniae	Streptococcus pneumoniae	MBC	=	12.7	nM	DrugMatrix in vivo data: Pathology
NPT1118	Organism	Streptococcus pneumoniae	Streptococcus pneumoniae	MIC	=	6500	nM	20361800
NPT1228	Organism	Streptococcus pyogenes	Streptococcus pyogenes	MBC	=	202.9	nM	DrugMatrix in vivo data: Pathology
NPT1228	Organism	Streptococcus pyogenes	Streptococcus pyogenes	MIC	=	101600	nM	15104515
NPT1549	Organism	Vibrio cholerae	Vibrio cholerae	MIC	>=	1024	ug/ml	24871036
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MBC	=	202.9	nM	DrugMatrix in vivo data: Pathology
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MBC	=	50.6	nM	DrugMatrix in vivo data: Pathology
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	64	ug/ml	18450456
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	25300	nM	25338277
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	25300	nM	19665384

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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 NPC228936 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	199
0.1-0.2	1107
0.2-0.3	1792
0.3-0.4	4688
0.4-0.5	8862
0.5-0.6	7279
0.6-0.7	6166
0.7-0.8	738
0.8-0.85	43
0.85-0.9	6
0.9-0.95	8
0.95-1	1

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Similarity Score	Similarity Level	Natural Product ID
0.7519	Intermediate Similarity	NPC45537
0.7521	Intermediate Similarity	NPC211439
0.7521	Intermediate Similarity	NPC274839
0.7521	Intermediate Similarity	NPC112903
0.7521	Intermediate Similarity	NPC215419

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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 NPC228936 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	206
0.1-0.2	970
0.2-0.3	934
0.3-0.4	2377
0.4-0.5	2665
0.5-0.6	1519
0.6-0.7	445
0.7-0.8	41
0.8-0.85	2
0.85-0.9	0
0.9-0.95	2
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6438	Remote Similarity	NPD1878	Clinical (unspecified phase)
0.6439	Remote Similarity	NPD5585	Approved
0.6441	Remote Similarity	NPD9260	Approved
0.6444	Remote Similarity	NPD5327	Phase 3
0.6446	Remote Similarity	NPD2549	Approved

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Structure

NPC228936 OpenBabel07101718182D 23 25 0 0 0 0 0 0 0 0999 V2000 3.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2557 -1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0376 -1.2515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.5860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4265 -1.2515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.5860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2084 -1.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 11 2 0 0 0 0 7 14 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 15 1 0 0 0 0 10 14 2 0 0 0 0 10 23 1 0 0 0 0 12 16 2 0 0 0 0 13 18 1 0 0 0 0 13 20 2 0 0 0 0 14 15 1 0 0 0 0 15 17 2 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 21 2 0 0 0 0 19 22 2 0 0 0 0 20 23 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	57525
ChEMBL	CHEMBL252517
ZINC

Physicochemical Properties

Molecular Weight:	308.14
ALogP:	2.0531
MLogP:	3.33
XLogP:	4.42
# Rotatable Bonds:	7
Polar Surface Area:	43.37
# H-Bond Aceptor:	3
# H-Bond Donor:	0
# Rings:	3
# Heavy Atoms:	23

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