NPASS Natural Product

Natural Product: NPC96730

Natural Product ID:	NPC96730
Common Name:	Demeclocycline
IUPAC Name:
Synonyms:	Demeclocycline; Demethylchlortetracycline
Molecular Formula:	C21H21ClN2O8
Standard InCHIKey:	FMTDIUIBLCQGJB-SEYHBJAFSA-N
Standard InCHI:	InChI=1S/C21H21ClN2O8/c1-24(2)14-7-5-6-10(16(27)12-9(25)4-3-8(22)11(12)15(6)26)18(29)21(7,32)19(30)13(17(14)28)20(23)31/h3-4,6-7,14-15,25-26,28-29,32H,5H2,1-2H3,(H2,23,31)/t6-,7-,14-,15-,21-/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@H]1O)c(Cl)ccc2O)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
NPO13391	Streptomyces hygroscopicus	Species	Streptomycetaceae	Bacteria				PMID[24224794]

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Biological Activity

Activity Type	# Activity
IC50	6
MIC	6
Potency	15

Activity Type	# Activity
Individual Protein	14
Organism	12
Others	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT104	Individual Protein	Cerebroside-sulfatase	Homo sapiens	Potency		6012	nM	8450319
NPT135	Individual Protein	Chromobox protein homolog 1	Homo sapiens	Potency		31622.8	nM	PubChem BioAssay data set
NPT198	Individual Protein	Vitamin D receptor	Homo sapiens	Potency		44668.4	nM	11170656
NPT199	Individual Protein	DNA polymerase kappa	Homo sapiens	Potency		37685.8	nM	25894905
NPT2	Others	Unspecified		Potency		12589.3	nM	18458131
NPT242	Individual Protein	Dopamine D1 receptor	Homo sapiens	Potency		25929	nM	19447629
NPT5	Individual Protein	Histone-lysine N-methyltransferase, H3 lysine-9 specific 3	Homo sapiens	Potency		7519.3	nM	20545334
NPT602	Organism	Mycobacterium smegmatis	Mycobacterium smegmatis	MIC	=	6250	nM	24874895
NPT602	Organism	Mycobacterium smegmatis	Mycobacterium smegmatis	IC50	=	5920	nM	25237727
NPT602	Organism	Mycobacterium smegmatis	Mycobacterium smegmatis	MIC	=	6250	nM	24460410

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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 NPC96730 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	1098
0.2-0.3	3317
0.3-0.4	8531
0.4-0.5	7423
0.5-0.6	9542
0.6-0.7	753
0.7-0.8	3
0.8-0.85	0
0.85-0.9	2
0.9-0.95	1
0.95-1	1

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Similarity Score	Similarity Level	Natural Product ID
0.6326	Remote Similarity	NPC470099
0.6326	Remote Similarity	NPC470100
0.6327	Remote Similarity	NPC142846
0.633	Remote Similarity	NPC473052
0.633	Remote Similarity	NPC473055

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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 NPC96730 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	155
0.1-0.2	619
0.2-0.3	1040
0.3-0.4	2367
0.4-0.5	3229
0.5-0.6	1552
0.6-0.7	160
0.7-0.8	12
0.8-0.85	8
0.85-0.9	10
0.9-0.95	3
0.95-1	6

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.5991	Remote Similarity	NPD6377	Clinical (unspecified phase)
0.6	Remote Similarity	NPD1972	Approved
0.6	Remote Similarity	NPD3638	Discontinued
0.6	Remote Similarity	NPD1969	Clinical (unspecified phase)
0.6	Remote Similarity	NPD4453	Approved

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Structure

NPC96730 OpenBabel07101718242D 32 35 0 0 1 0 0 0 0 0999 V2000 1.7321 3.0000 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 -5.1962 1.0000 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 -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 1.5000 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 -1.7321 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 -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 0.8660 1.5000 0.0000 C 0 0 1 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 -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 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3301 2.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 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 2.5000 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 3.4641 -0.0000 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 1 24 1 0 0 0 0 2 24 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 7 1 0 0 0 0 6 5 1 1 0 0 0 6 10 1 0 0 0 0 6 15 1 0 0 0 0 7 14 1 0 0 0 0 7 21 1 1 0 0 0 8 11 2 0 0 0 0 8 22 1 0 0 0 0 9 12 2 0 0 0 0 9 25 1 0 0 0 0 10 16 1 0 0 0 0 10 18 2 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 14 17 1 0 0 0 0 14 24 1 6 0 0 0 15 26 1 1 0 0 0 16 27 2 0 0 0 0 17 28 1 0 0 0 0 18 21 1 0 0 0 0 18 29 1 0 0 0 0 19 21 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 32 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL1591
ZINC

Physicochemical Properties

Molecular Weight:	464.10
ALogP:	-2.5453
MLogP:	2.56
XLogP:	0.514
# 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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