NPASS Natural Product

Natural Product: NPC2982

Natural Product ID:	NPC2982
Common Name:	1-(4-Tert-Butyl-2,6-Dimethyl-3,5-Dinitrophenyl)Ethanone
IUPAC Name:	1-(4-tert-butyl-2,6-dimethyl-3,5-dinitrophenyl)ethanone
Synonyms:
Molecular Formula:	C14H18N2O5
Standard InCHIKey:	WXCMHFPAUCOJIG-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C14H18N2O5/c1-7-10(9(3)17)8(2)13(16(20)21)11(14(4,5)6)12(7)15(18)19/h1-6H3
Canonical SMILES:	O=N(=O)c1c(C)c(C(=O)C)c(c(c1C(C)(C)C)N(=O)=O)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO20553	Zingiber officinale	Species	Zingiberaceae	Eukaryota				TM-MC*

Biological Activity

Activity Type	# Activity
Others	1
Potency	13

Activity Type	# Activity
Individual Protein	6
Others	8

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT546	Individual Protein	Retinoid X receptor alpha	Homo sapiens	Potency		28183.8	nM	PubChem BioAssay data set
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Potency		4.5	nM	PubChem BioAssay data set
NPT540	Individual Protein	Bile acid receptor FXR	Homo sapiens	Potency		39810.7	nM	PubChem BioAssay data set
NPT158	Individual Protein	Nuclear receptor subfamily 1 group I member 2	Rattus norvegicus	Potency		39810.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		44668.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		76958.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		54482.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		30637.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		68589.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		61130.6	nM	PubChem BioAssay data set
NPT163	Individual Protein	Nuclear factor NF-kappa-B p105 subunit	Homo sapiens	Potency		34665.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		61644.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		21872.4	nM	PubChem BioAssay data set
NPT603	Individual Protein	Olfactory receptor 5K1	Homo sapiens	Inhibition	>=	40	%	Patent: WO2013171535 A3

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 NPC2982 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	163
0.1-0.2	1741
0.2-0.3	7929
0.3-0.4	16049
0.4-0.5	4607
0.5-0.6	381
0.6-0.7	19
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.6462	Remote Similarity	NPC172170
0.6357	Remote Similarity	NPC39818
0.6299	Remote Similarity	NPC323726
0.6259	Remote Similarity	NPC226143
0.6259	Remote Similarity	NPC130655
0.6194	Remote Similarity	NPC470579
0.6164	Remote Similarity	NPC280807
0.6164	Remote Similarity	NPC314431
0.6122	Remote Similarity	NPC316746
0.6093	Remote Similarity	NPC159722
0.608	Remote Similarity	NPC323420
0.6069	Remote Similarity	NPC314278
0.6028	Remote Similarity	NPC177684
0.6028	Remote Similarity	NPC291962
0.6016	Remote Similarity	NPC239185
0.6016	Remote Similarity	NPC265220
0.6	Remote Similarity	NPC472244
0.6	Remote Similarity	NPC133461
0.6	Remote Similarity	NPC470343
0.5986	Remote Similarity	NPC258531
0.5986	Remote Similarity	NPC161956
0.5986	Remote Similarity	NPC279385
0.5986	Remote Similarity	NPC112373
0.5986	Remote Similarity	NPC150863
0.5986	Remote Similarity	NPC179605
0.5984	Remote Similarity	NPC160339
0.5984	Remote Similarity	NPC307
0.5969	Remote Similarity	NPC134882
0.5969	Remote Similarity	NPC75724
0.5962	Remote Similarity	NPC190945
0.5952	Remote Similarity	NPC153885
0.5952	Remote Similarity	NPC59677
0.5952	Remote Similarity	NPC155232
0.5946	Remote Similarity	NPC472245
0.5944	Remote Similarity	NPC103292
0.5938	Remote Similarity	NPC40209
0.5938	Remote Similarity	NPC185208
0.5938	Remote Similarity	NPC219573
0.592	Remote Similarity	NPC173413
0.5906	Remote Similarity	NPC238219
0.5878	Remote Similarity	NPC109514
0.5878	Remote Similarity	NPC476993
0.5865	Remote Similarity	NPC38262
0.586	Remote Similarity	NPC282578
0.5859	Remote Similarity	NPC260233
0.5833	Remote Similarity	NPC257490
0.5827	Remote Similarity	NPC57051
0.5824	Remote Similarity	NPC470023
0.5822	Remote Similarity	NPC192533
0.58	Remote Similarity	NPC314473
0.5794	Remote Similarity	NPC277277
0.5793	Remote Similarity	NPC268534
0.5792	Remote Similarity	NPC470021
0.5782	Remote Similarity	NPC474926
0.5781	Remote Similarity	NPC289883
0.576	Remote Similarity	NPC157778
0.5753	Remote Similarity	NPC254698
0.5748	Remote Similarity	NPC284475
0.5742	Remote Similarity	NPC83214
0.5742	Remote Similarity	NPC315224
0.5726	Remote Similarity	NPC164526
0.5725	Remote Similarity	NPC49994
0.5723	Remote Similarity	NPC472242
0.5705	Remote Similarity	NPC58827
0.5705	Remote Similarity	NPC307437
0.5705	Remote Similarity	NPC72473
0.5705	Remote Similarity	NPC315051
0.5703	Remote Similarity	NPC188844
0.5703	Remote Similarity	NPC1682
0.5693	Remote Similarity	NPC470252
0.568	Remote Similarity	NPC71132
0.568	Remote Similarity	NPC43945
0.5676	Remote Similarity	NPC79698
0.5667	Remote Similarity	NPC209389
0.5658	Remote Similarity	NPC473962
0.5636	Remote Similarity	NPC114808
0.5635	Remote Similarity	NPC30445
0.5635	Remote Similarity	NPC153308
0.5635	Remote Similarity	NPC111233
0.5629	Remote Similarity	NPC187231
0.5629	Remote Similarity	NPC477432
0.5621	Remote Similarity	NPC328270
0.562	Remote Similarity	NPC112903
0.5605	Remote Similarity	NPC472243
0.5602	Remote Similarity	NPC36836
0.5602	Remote Similarity	NPC63370

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC2982 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	150
0.1-0.2	1018
0.2-0.3	1177
0.3-0.4	3998
0.4-0.5	2375
0.5-0.6	416
0.6-0.7	26
0.7-0.8	1
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.705	Intermediate Similarity	NPD1190	Approved
0.6846	Remote Similarity	NPD1956	Clinical (unspecified phase)
0.6761	Remote Similarity	NPD9471	Clinical (unspecified phase)
0.6597	Remote Similarity	NPD1874	Clinical (unspecified phase)
0.6474	Remote Similarity	NPD2790	Discontinued
0.6351	Remote Similarity	NPD5227	Clinical (unspecified phase)
0.6268	Remote Similarity	NPD660	Approved
0.6268	Remote Similarity	NPD661	Approved
0.6268	Remote Similarity	NPD657	Approved
0.6268	Remote Similarity	NPD655	Approved
0.6267	Remote Similarity	NPD7142	Discontinued
0.6205	Remote Similarity	NPD7663	Clinical (unspecified phase)
0.6184	Remote Similarity	NPD2010	Phase 3
0.6164	Remote Similarity	NPD2918	Clinical (unspecified phase)
0.6164	Remote Similarity	NPD2919	Clinical (unspecified phase)
0.6154	Remote Similarity	NPD1640	Clinical (unspecified phase)
0.6122	Remote Similarity	NPD2754	Discontinued
0.6111	Remote Similarity	NPD1574	Approved
0.6081	Remote Similarity	NPD3502	Discovery
0.6069	Remote Similarity	NPD1593	Approved
0.6069	Remote Similarity	NPD797	Clinical (unspecified phase)
0.6039	Remote Similarity	NPD2923	Approved
0.6027	Remote Similarity	NPD701	Approved
0.6027	Remote Similarity	NPD698	Approved
0.6016	Remote Similarity	NPD3495	Discontinued
0.6013	Remote Similarity	NPD5068	Clinical (unspecified phase)
0.6	Remote Similarity	NPD997	Clinical (unspecified phase)
0.5987	Remote Similarity	NPD4607	Approved
0.5987	Remote Similarity	NPD6416	Phase 2
0.5987	Remote Similarity	NPD6342	Discontinued
0.5986	Remote Similarity	NPD662	Approved
0.5986	Remote Similarity	NPD658	Approved
0.5986	Remote Similarity	NPD663	Approved
0.5986	Remote Similarity	NPD659	Approved
0.5986	Remote Similarity	NPD656	Approved
0.5962	Remote Similarity	NPD2435	Approved
0.596	Remote Similarity	NPD1410	Phase 1
0.5949	Remote Similarity	NPD3352	Approved
0.5948	Remote Similarity	NPD6655	Clinical (unspecified phase)
0.5924	Remote Similarity	NPD6185	Discontinued
0.5915	Remote Similarity	NPD4335	Clinical (unspecified phase)
0.5901	Remote Similarity	NPD3399	Approved
0.5887	Remote Similarity	NPD457	Approved
0.5886	Remote Similarity	NPD4041	Approved
0.5875	Remote Similarity	NPD4513	Discontinued
0.5864	Remote Similarity	NPD5086	Approved
0.586	Remote Similarity	NPD5918	Discontinued
0.5849	Remote Similarity	NPD6758	Approved
0.5845	Remote Similarity	NPD1668	Clinical (unspecified phase)
0.5844	Remote Similarity	NPD4167	Phase 3
0.5833	Remote Similarity	NPD6768	Approved
0.5833	Remote Similarity	NPD1079	Discontinued
0.5833	Remote Similarity	NPD6566	Discontinued
0.5827	Remote Similarity	NPD456	Approved
0.5823	Remote Similarity	NPD5932	Phase 3
0.5823	Remote Similarity	NPD5933	Phase 3
0.5823	Remote Similarity	NPD5931	Phase 3
0.5809	Remote Similarity	NPD476	Approved
0.5789	Remote Similarity	NPD1531	Approved
0.5782	Remote Similarity	NPD1036	Approved
0.5769	Remote Similarity	NPD4461	Discontinued
0.5748	Remote Similarity	NPD7609	Phase 3
0.5742	Remote Similarity	NPD12	Approved
0.5742	Remote Similarity	NPD700	Approved
0.5742	Remote Similarity	NPD13	Approved
0.5742	Remote Similarity	NPD699	Approved
0.5742	Remote Similarity	NPD697	Approved
0.5741	Remote Similarity	NPD7670	Clinical (unspecified phase)
0.5724	Remote Similarity	NPD1124	Approved
0.5724	Remote Similarity	NPD1123	Approved
0.5724	Remote Similarity	NPD1541	Approved
0.5714	Remote Similarity	NPD1680	Approved
0.5714	Remote Similarity	NPD1681	Approved
0.5714	Remote Similarity	NPD1682	Approved
0.5706	Remote Similarity	NPD2948	Discontinued
0.5703	Remote Similarity	NPD7631	Approved
0.5696	Remote Similarity	NPD7082	Approved
0.5695	Remote Similarity	NPD486	Clinical (unspecified phase)
0.568	Remote Similarity	NPD3252	Approved
0.568	Remote Similarity	NPD650	Approved
0.5677	Remote Similarity	NPD1532	Approved
0.5673	Remote Similarity	NPD7795	Phase 2
0.5669	Remote Similarity	NPD1953	Discontinued
0.566	Remote Similarity	NPD7259	Approved
0.566	Remote Similarity	NPD7487	Discontinued
0.5655	Remote Similarity	NPD1525	Approved
0.5652	Remote Similarity	NPD7478	Approved
0.5652	Remote Similarity	NPD7088	Discontinued
0.5647	Remote Similarity	NPD710	Clinical (unspecified phase)
0.5643	Remote Similarity	NPD181	Approved
0.5641	Remote Similarity	NPD1626	Approved
0.564	Remote Similarity	NPD7687	Clinical (unspecified phase)
0.5633	Remote Similarity	NPD6414	Clinical (unspecified phase)
0.5632	Remote Similarity	NPD3978	Clinical (unspecified phase)
0.5629	Remote Similarity	NPD7114	Clinical (unspecified phase)
0.5625	Remote Similarity	NPD7295	Approved
0.5621	Remote Similarity	NPD6740	Clinical (unspecified phase)
0.5618	Remote Similarity	NPD9468	Clinical (unspecified phase)
0.5616	Remote Similarity	NPD9692	Approved
0.5616	Remote Similarity	NPD9693	Approved
0.5608	Remote Similarity	NPD182	Clinical (unspecified phase)
0.5607	Remote Similarity	NPD3377	Discontinued
0.5604	Remote Similarity	NPD5504	Discontinued
0.5603	Remote Similarity	NPD731	Approved
0.5603	Remote Similarity	NPD23	Approved
0.5603	Remote Similarity	NPD14	Approved
0.5602	Remote Similarity	NPD6571	Approved
0.5602	Remote Similarity	NPD6855	Clinical (unspecified phase)
0.5602	Remote Similarity	NPD6570	Approved
0.56	Remote Similarity	NPD1560	Clinical (unspecified phase)
0.56	Remote Similarity	NPD1221	Approved
0.56	Remote Similarity	NPD2753	Discontinued

Structure

CID2982 OpenBabel06191715322D 21 21 0 0 0 0 0 0 0 0999 V2000 -0.0000 -3.0000 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 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2321 0.8660 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 -2.0000 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 -1.7321 -2.0000 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 0.8660 -0.5000 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 0.0000 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 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 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 1 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 4 14 1 0 0 0 0 5 14 1 0 0 0 0 6 14 1 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 8 13 2 0 0 0 0 9 10 1 0 0 0 0 9 17 2 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 15 18 2 0 0 0 0 15 19 2 0 0 0 0 16 20 2 0 0 0 0 16 21 2 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	6669
ChEMBL	CHEMBL1877463
ZINC

Physicochemical Properties

Molecular Weight:	294.12
ALogP:	3.9065
MLogP:	2.23
XLogP:	4.091
# Rotatable Bonds:	12
Polar Surface Area:	103.35
# H-Bond Aceptor:	1
# H-Bond Donor:	0
# Rings:	1
# Heavy Atoms:	21

Download Data

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General Info & Identifiers & Properties
Structure MOL file
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Similar NPs/Drugs