NPASS Natural Product

Natural Product: NPC295531

Natural Product ID:	NPC295531
Common Name:	Oxytetracycline
IUPAC Name:
Synonyms:	Berkmycen; Chemocycline; E703; Galenomycin; Hi-Tet; Imperacin; Microtet; Oxitetracycline; OXTC; Oxymycin; Oxytetracycline; Oxytetramix-250; Terrafungine; Terramycin; Tetraplex; Unimycin
Molecular Formula:	C22H24N2O9
Standard InCHIKey:	IWVCMVBTMGNXQD-PXOLEDIWSA-N
Standard InCHI:	InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25,27-29,32-33H,1-3H3,(H2,23,31)/t12-,13-,14+,17+,21-,22+/m1/s1
Canonical SMILES:	CN([C@@H]1C(=C(C(=N)O)C(=O)[C@@]2([C@H]1[C@@H](O)[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

Show entries

Search:

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO4890	Streptomyces rimosus	Species	Streptomycetaceae	Bacteria				PMID[1833366]

Showing 1 to 1 of 1 entries

Previous1Next

Biological Activity

Activity Type	# Activity
IC50	8
Kd	5
MIC	11
Others	23
Potency	65

Activity Type	# Activity
Individual Protein	55
Organism	22
Others	32
Protein Family	1
Protein-Protein Interaction	2

Show entries

Search:

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT10	Individual Protein	Geminin	Homo sapiens	Potency		1778.3	nM	PubChem BioAssay data set
NPT100	Individual Protein	Glutaminase kidney isoform, mitochondrial	Homo sapiens	Potency		7079.5	nM	PubChem BioAssay data set
NPT105	Individual Protein	Muscleblind-like protein 1	Homo sapiens	Potency		39810.7	nM	PubChem BioAssay data set
NPT1242	Organism	Salmonella typhi	Salmonella enterica subsp. enterica serovar Typhi	MIC	=	3	ug/ml	10.1007/s00044-011-9845-4
NPT135	Individual Protein	Chromobox protein homolog 1	Homo sapiens	Potency		3981.1	nM	PubChem BioAssay data set
NPT1386	Protein Family	Adrenergic receptor beta	Homo sapiens	Activity	=	-5.92		10.1016/S0960-894X(97)00046-2
NPT1417	Individual Protein	Transcriptional regulator ERG	Homo sapiens	Potency		50118.7	nM	PubChem BioAssay data set
NPT151	Individual Protein	15-hydroxyprostaglandin dehydrogenase [NAD+]	Homo sapiens	Potency	=	22387.2	nM	PubChem BioAssay data set
NPT152	Individual Protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency		54482.7	nM	PubChem BioAssay data set
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Potency		48966.2	nM	PubChem BioAssay data set

Showing 1 to 10 of 102 entries

Previous1 2 3 4 5…11Next

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 NPC295531 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	186
0.1-0.2	917
0.2-0.3	2206
0.3-0.4	6639
0.4-0.5	7016
0.5-0.6	8725
0.6-0.7	5098
0.7-0.8	97
0.8-0.85	1
0.85-0.9	1
0.9-0.95	1
0.95-1	2

Show entries

Search:

Similarity Score	Similarity Level	Natural Product ID
0.6879	Remote Similarity	NPC314048
0.6881	Remote Similarity	NPC473490
0.6882	Remote Similarity	NPC283480
0.6882	Remote Similarity	NPC148323
0.6882	Remote Similarity	NPC478223

Showing 1 to 5 of 200 entries

Previous1 2 3 4 5…40Next

Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC295531 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	140
0.1-0.2	512
0.2-0.3	883
0.3-0.4	1967
0.4-0.5	3095
0.5-0.6	1996
0.6-0.7	484
0.7-0.8	56
0.8-0.85	4
0.85-0.9	8
0.9-0.95	3
0.95-1	13

Show entries

Search:

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6462	Remote Similarity	NPD6894	Phase 1
0.6464	Remote Similarity	NPD4257	Approved
0.6464	Remote Similarity	NPD4256	Phase 2
0.6468	Remote Similarity	NPD3153	Approved
0.6468	Remote Similarity	NPD3154	Approved

Showing 1 to 5 of 200 entries

Previous1 2 3 4 5…40Next

Structure

CID295531 OpenBabel06191716102D 33 36 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 3.4641 1.0000 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 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 1.7321 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 2 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 1.5000 0.0000 C 0 0 1 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 2.5000 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 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 8 25 1 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 18 2 0 0 0 0 11 16 2 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 12 17 1 0 0 0 0 12 21 1 6 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 13 22 1 6 0 0 0 14 16 1 0 0 0 0 14 24 1 1 0 0 0 15 26 2 0 0 0 0 16 27 1 0 0 0 0 17 28 1 1 0 0 0 18 22 1 0 0 0 0 18 29 1 0 0 0 0 19 22 1 0 0 0 0 19 30 2 0 0 0 0 20 23 2 0 0 0 0 20 31 1 0 0 0 0 21 1 1 1 0 0 0 21 32 1 0 0 0 0 22 33 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL1517
ZINC

Physicochemical Properties

Molecular Weight:	460.15
ALogP:	-3.3859
MLogP:	2.67
XLogP:	-0.195
# Rotatable Bonds:	12
Polar Surface Area:	202.84
# H-Bond Aceptor:	10
# H-Bond Donor:	8
# Rings:	4
# Heavy Atoms:	33

Download Data

Data Type	Select
General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
Similar NPs/Drugs