NPASS Natural Product

Natural Product: NPC291305

Natural Product ID:	NPC291305
Common Name:	Tetracycline
IUPAC Name:
Synonyms:	Achromycin; Achromycin V; Cyclopar; E701; Economycin; Liquamycin; Panmycin; Supramycin; Sustamycin; Tetrabid Organon; Tetracycline; Tetracyn; Vetquamycin
Molecular Formula:	C22H24N2O8
Standard InCHIKey:	OFVLGDICTFRJMM-WESIUVDSSA-N
Standard InCHI:	InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25,27-28,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10-,15-,21+,22-/m0/s1
Canonical SMILES:	CN([C@@H]1C(=C(C(=N)O)C(=O)[C@@]2([C@H]1C[C@H]1C(=C2O)C(=O)c2c([C@@]1(C)O)cccc2O)O)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
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria				PMID[21988831]

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Biological Activity

Activity Type	# Activity
EC50	1
ED50	4
IC50	53
Ki	1
MIC	1410
Others	925
Potency	7

Activity Type	# Activity
Cell Line	11
Individual Protein	25
Organism	2177
Others	186
Protein Family	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1033	Organism	Enterobacter cloacae	Enterobacter cloacae	MIC	=	1.562	ug/ml	18539361
NPT1033	Organism	Enterobacter cloacae	Enterobacter cloacae	MIC	=	1.5	ug/ml	17638702
NPT1033	Organism	Enterobacter cloacae	Enterobacter cloacae	MIC	=	64	ug/ml	17638702
NPT1033	Organism	Enterobacter cloacae	Enterobacter cloacae	MIC	=	192	ug/ml	17638702
NPT1033	Organism	Enterobacter cloacae	Enterobacter cloacae	MIC	>	256	ug/ml	17638702
NPT1033	Organism	Enterobacter cloacae	Enterobacter cloacae	Activity	=	100	%	19721071
NPT1033	Organism	Enterobacter cloacae	Enterobacter cloacae	Activity	=	89	%	19721071
NPT1033	Organism	Enterobacter cloacae	Enterobacter cloacae	MIC	=	1	ug/ml	22148514
NPT1033	Organism	Enterobacter cloacae	Enterobacter cloacae	MIC	=	64	ug/ml	24126094
NPT1033	Organism	Enterobacter cloacae	Enterobacter cloacae	MIC	=	16	ug/ml	24126094

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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 NPC291305 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	203
0.1-0.2	949
0.2-0.3	2821
0.3-0.4	7461
0.4-0.5	6061
0.5-0.6	9547
0.6-0.7	3801
0.7-0.8	41
0.8-0.85	1
0.85-0.9	1
0.9-0.95	2
0.95-1	1

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Similarity Score	Similarity Level	Natural Product ID
0.6751	Remote Similarity	NPC70340
0.6751	Remote Similarity	NPC306001
0.6751	Remote Similarity	NPC324251
0.6751	Remote Similarity	NPC471629
0.6751	Remote Similarity	NPC275170

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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 NPC291305 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	153
0.1-0.2	539
0.2-0.3	896
0.3-0.4	1920
0.4-0.5	3139
0.5-0.6	2032
0.6-0.7	429
0.7-0.8	24
0.8-0.85	5
0.85-0.9	5
0.9-0.95	13
0.95-1	6

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6359	Remote Similarity	NPD8470	Clinical (unspecified phase)
0.6364	Remote Similarity	NPD2971	Approved
0.6364	Remote Similarity	NPD7248	Discontinued
0.6364	Remote Similarity	NPD2968	Approved
0.6364	Remote Similarity	NPD3589	Clinical (unspecified phase)

Showing 1 to 5 of 200 entries

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Structure

CID291305 OpenBabel06191716102D 32 35 0 0 1 0 0 0 0 0999 V2000 1.8910 2.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 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 5.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 0.0000 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 3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 C 0 0 1 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 3.4641 0.0000 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 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 1 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 1.0000 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 -0.8660 -0.5000 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 2.5981 1.5000 0.0000 C 0 0 1 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 -3.4641 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5220 1.8827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 24 1 0 0 0 0 3 24 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 8 1 0 0 0 0 6 11 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 12 2 0 0 0 0 8 21 1 0 0 0 0 9 13 1 0 0 0 0 9 21 1 6 0 0 0 10 15 1 0 0 0 0 10 22 1 6 0 0 0 11 12 1 0 0 0 0 11 25 1 0 0 0 0 12 16 1 0 0 0 0 13 16 1 0 0 0 0 13 18 2 0 0 0 0 14 17 2 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 15 17 1 0 0 0 0 15 24 1 1 0 0 0 16 26 2 0 0 0 0 17 27 1 0 0 0 0 18 22 1 0 0 0 0 18 28 1 0 0 0 0 19 22 1 0 0 0 0 19 29 2 0 0 0 0 20 23 2 0 0 0 0 20 30 1 0 0 0 0 21 1 1 1 0 0 0 21 31 1 0 0 0 0 22 32 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL1440
ZINC

Physicochemical Properties

Molecular Weight:	444.15
ALogP:	-2.8128
MLogP:	2.78
XLogP:	0.835
# Rotatable Bonds:	11
Polar Surface Area:	182.61
# H-Bond Aceptor:	9
# H-Bond Donor:	7
# Rings:	4
# Heavy Atoms:	32

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