Natural Product: NPC86121

Natural Product ID:  NPC86121
Common Name:   5,6-Dihydro-2(1H)-Pyridinone
IUPAC Name:   2,3-dihydro-1H-pyridin-6-one
Synonyms:  
Molecular Formula:   C5H7NO
Standard InCHIKey:  OXRRHYRRQWIHIV-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C5H7NO/c7-5-3-1-2-4-6-5/h1,3H,2,4H2,(H,6,7)
Canonical SMILES:  OC1=NCCC=C1
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
NPO7929 Curcuma zedoaria Species Zingiberaceae Eukaryota UNPD*
NPO26237 Piper longum Species Piperaceae Eukaryota PMID[23434420]
NPO3584 Oyedaea buphthalmoides Species Asteraceae Eukaryota UNPD*
NPO11010 Melampyrum elatius Species Orobanchaceae Eukaryota UNPD*
NPO5928 Streptomyces nashvillensis Species Streptomycetaceae Bacteria UNPD*
NPO9030 Couroupita guianensis Species Lecythidaceae Eukaryota UNPD*
NPO2400 Streptomyces mediolani Species Streptomycetaceae Bacteria UNPD*
NPO12667 Goniodoma pseudogoniaulax Species Coleophoridae Eukaryota UNPD*
NPO11715 Polygonum aubertii Species Polygonaceae Eukaryota UNPD*
NPO11088 Ganoderma capense Species Ganodermataceae Eukaryota UNPD*
NPO868 Cephalaria gigantea Species Caprifoliaceae Eukaryota UNPD*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT963 Organism Hepatitis B virus Hepatitis B virus IC50 > 14000000 nM 23434420
NPT2 Others Unspecified CC50 = 9900000 nM 23434420

  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 NPC86121 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).

Similarity Score Similarity Level Natural Product ID
0.7551 Intermediate Similarity NPC307435
0.7551 Intermediate Similarity NPC267692
0.74 Intermediate Similarity NPC267340
0.74 Intermediate Similarity NPC145032
0.74 Intermediate Similarity NPC243539
0.74 Intermediate Similarity NPC54542
0.74 Intermediate Similarity NPC304223
0.7255 Intermediate Similarity NPC195986
0.7115 Intermediate Similarity NPC119655
0.7115 Intermediate Similarity NPC303672
0.6981 Remote Similarity NPC163912
0.6981 Remote Similarity NPC132669
0.6981 Remote Similarity NPC13011
0.6981 Remote Similarity NPC56028
0.6981 Remote Similarity NPC124382
0.6981 Remote Similarity NPC305288
0.6981 Remote Similarity NPC269800
0.6981 Remote Similarity NPC246519
0.6981 Remote Similarity NPC44193
0.6981 Remote Similarity NPC14234
0.6981 Remote Similarity NPC184014
0.6981 Remote Similarity NPC123669
0.6981 Remote Similarity NPC167759
0.6964 Remote Similarity NPC74617
0.6964 Remote Similarity NPC150505
0.6852 Remote Similarity NPC273023
0.6852 Remote Similarity NPC471991
0.6852 Remote Similarity NPC471992
0.6852 Remote Similarity NPC297020
0.6727 Remote Similarity NPC477049
0.6727 Remote Similarity NPC261158
0.6727 Remote Similarity NPC24216
0.6727 Remote Similarity NPC306420
0.6727 Remote Similarity NPC104138
0.6607 Remote Similarity NPC245650
0.6471 Remote Similarity NPC91044
0.6379 Remote Similarity NPC312826
0.6327 Remote Similarity NPC470439
0.6271 Remote Similarity NPC6795
0.6167 Remote Similarity NPC324077
0.6167 Remote Similarity NPC273614
0.6066 Remote Similarity NPC77891
0.6066 Remote Similarity NPC182758
0.6066 Remote Similarity NPC471023
0.6042 Remote Similarity NPC145077
0.6 Remote Similarity NPC130807
0.6 Remote Similarity NPC309877
0.5968 Remote Similarity NPC235311
0.5968 Remote Similarity NPC253468
0.5952 Remote Similarity NPC32955
0.5873 Remote Similarity NPC477525
0.5781 Remote Similarity NPC187315
0.5781 Remote Similarity NPC129995
0.5781 Remote Similarity NPC315141
0.5778 Remote Similarity NPC250734
0.569 Remote Similarity NPC242930
0.566 Remote Similarity NPC282097
0.5652 Remote Similarity NPC58957
0.5645 Remote Similarity NPC29468

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC86121 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

Similarity Score Similarity Level Drug ID Developmental Stage
0.6327 Remote Similarity NPD8579 Phase 3
0.6078 Remote Similarity NPD860 Phase 2
0.5932 Remote Similarity NPD9368 Phase 2
0.5714 Remote Similarity NPD8578 Phase 3

Structure

External Identifiers

PubChem CID   6453994
ChEMBL   CHEMBL2347636
ZINC  

Physicochemical Properties

Molecular Weight:  97.05
ALogP:  -0.2211
MLogP:  1.79
XLogP:  0.353
# Rotatable Bonds:  1
Polar Surface Area:  32.59
# H-Bond Aceptor:  2
# H-Bond Donor:  1
# Rings:  1
# Heavy Atoms:  7

Download Data

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Structure MOL file  
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Biological Activities  
Similar NPs/Drugs