NPASS Natural Product

Natural Product: NPC70340

Natural Product ID:	NPC70340
Common Name:	Platencin A3
IUPAC Name:
Synonyms:	Platencin A3
Molecular Formula:	C24H27NO7
Standard InCHIKey:	FHLUNOXZZMCXBM-GFZIYMICSA-N
Standard InCHI:	InChI=1S/C24H27NO7/c1-12-13-5-9-24(21(12)30)10-6-17(27)23(2,16(24)11-13)8-7-18(28)25-19-15(26)4-3-14(20(19)29)22(31)32/h3-4,6,10,13,16,21,26,29-30H,1,5,7-9,11H2,2H3,(H,25,28)(H,31,32)/t13-,16-,21-,23-,24-/m0/s1
Canonical SMILES:	OC(=Nc1c(O)ccc(c1O)C(=O)O)CC[C@]1(C)C(=O)C=C[C@]23[C@H]1C[C@H](CC2)C(=C)[C@@H]3O
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
NPO2298	Streptomyces platensis	Species	Streptomycetaceae	Bacteria				PMID[21214253]

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Biological Activity

Activity Type	# Activity
IC50	2
MIC	8
Others	1

Activity Type	# Activity
Cell Line	1
Organism	9
Others	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1122	Organism	Haemophilus influenzae	Haemophilus influenzae	MIC	=	64	ug/ml	20299229
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	>	64	ug/ml	20299229
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	16	ug/ml	20299229
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	Activity	=	20	ug/ml	20299229
NPT165	Cell Line	HeLa	Homo sapiens	IC50	>	100000	nM	20299229
NPT175	Organism	Enterococcus faecalis	Enterococcus faecalis	MIC	=	64	ug/ml	20299229
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	16	ug/ml	20299229
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	>	64	ug/ml	20299229
NPT2	Others	Unspecified		IC50	=	7.1	ug/ml	20299229
NPT20	Organism	Candida albicans	Candida albicans	MIC	>	64	ug/ml	20299229

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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 NPC70340 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	218
0.1-0.2	957
0.2-0.3	2349
0.3-0.4	5886
0.4-0.5	7638
0.5-0.6	8141
0.6-0.7	5584
0.7-0.8	114
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	2

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Similarity Score	Similarity Level	Natural Product ID
0.6919	Remote Similarity	NPC476552
0.6919	Remote Similarity	NPC316960
0.6919	Remote Similarity	NPC309512
0.6919	Remote Similarity	NPC78835
0.6927	Remote Similarity	NPC120857

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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 NPC70340 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	178
0.1-0.2	667
0.2-0.3	833
0.3-0.4	1900
0.4-0.5	3090
0.5-0.6	2047
0.6-0.7	426
0.7-0.8	20
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
0.6321	Remote Similarity	NPD6777	Approved
0.6321	Remote Similarity	NPD6776	Approved
0.6321	Remote Similarity	NPD6779	Approved
0.6321	Remote Similarity	NPD6782	Approved
0.6321	Remote Similarity	NPD6781	Approved

Showing 1 to 5 of 200 entries

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Structure

CID70340 OpenBabel06191715412D 32 35 0 0 1 0 0 0 0 0999 V2000 2.1823 1.9044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6970 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9480 4.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4124 3.2176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8839 1.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8841 -1.5313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1614 0.8044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2326 0.8044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8839 0.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8841 1.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3610 1.4164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0416 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0191 4.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9480 2.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8841 0.5104 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7682 -1.0209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6259 1.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0191 2.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5547 3.2176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3610 0.6252 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5547 4.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7682 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5547 1.6088 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4124 1.6088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5726 -1.4853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1614 2.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6259 3.2176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2716 0.3811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0191 5.6308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6259 4.8264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 3 4 2 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 18 1 0 0 0 0 8 23 1 0 0 0 0 10 24 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 21 1 0 0 0 0 13 5 1 1 0 0 0 14 20 2 0 0 0 0 14 22 1 0 0 0 0 15 19 2 0 0 0 0 15 26 1 0 0 0 0 16 23 1 1 0 0 0 16 24 1 0 0 0 0 17 23 1 0 0 0 0 17 27 2 0 0 0 0 18 25 2 3 0 0 0 18 28 1 0 0 0 0 19 20 1 0 0 0 0 19 25 1 0 0 0 0 20 29 1 0 0 0 0 21 24 1 6 0 0 0 21 30 1 0 0 0 0 22 31 2 0 0 0 0 22 32 1 0 0 0 0 23 2 1 1 0 0 0 24 9 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	46197718
ChEMBL	CHEMBL1089565
ZINC

Physicochemical Properties

Molecular Weight:	441.18
ALogP:	-1.2005
MLogP:	3.22
XLogP:	1.725
# Rotatable Bonds:	11
Polar Surface Area:	147.65
# H-Bond Aceptor:	6
# H-Bond Donor:	5
# Rings:	2
# Heavy Atoms:	32

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