Natural Product: NPC477049

Natural Product ID:  NPC477049
Common Name:   (2E,4Z)-N-(2-methylbutyl)dodeca-2,4-dien-8,10-diynamide
IUPAC Name:   (2E,4Z)-N-(2-methylbutyl)dodeca-2,4-dien-8,10-diynamide
Synonyms:  
Molecular Formula:   C17H23NO
Standard InCHIKey:  BILULZPLQWTTIT-RCWDKCQFSA-N
Standard InCHI:  InChI=1S/C17H23NO/c1-4-6-7-8-9-10-11-12-13-14-17(19)18-15-16(3)5-2/h11-14,16H,5,9-10,15H2,1-3H3,(H,18,19)/b12-11-,14-13+
Canonical SMILES:  CCC(CN=C(/C=C/C=CCCC#CC#CC)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
NPO14484 Echinacea purpurea Species Asteraceae Eukaryota root PMID[15921428]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT113 Cell Line RAW264.7 Mus musculus TD50 = 25 ug/ml 15921428
NPT113 Cell Line RAW264.7 Mus musculus ID50 = 3 ug/ml 15921428

  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 NPC477049 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
0.9615 High Similarity NPC56028
0.9615 High Similarity NPC163912
0.9615 High Similarity NPC167759
0.9615 High Similarity NPC305288
0.9434 High Similarity NPC471991
0.9423 High Similarity NPC119655
0.9245 High Similarity NPC123669
0.9074 High Similarity NPC471992
0.9038 High Similarity NPC54542
0.9038 High Similarity NPC145032
0.9038 High Similarity NPC243539
0.9038 High Similarity NPC267340
0.9038 High Similarity NPC304223
0.8846 High Similarity NPC267692
0.8846 High Similarity NPC307435
0.8704 High Similarity NPC303672
0.8545 High Similarity NPC124382
0.8545 High Similarity NPC13011
0.8519 High Similarity NPC195986
0.8393 Intermediate Similarity NPC297020
0.8393 Intermediate Similarity NPC273023
0.8246 Intermediate Similarity NPC104138
0.8246 Intermediate Similarity NPC261158
0.8246 Intermediate Similarity NPC24216
0.8246 Intermediate Similarity NPC306420
0.8214 Intermediate Similarity NPC246519
0.8214 Intermediate Similarity NPC132669
0.8214 Intermediate Similarity NPC14234
0.8214 Intermediate Similarity NPC269800
0.8214 Intermediate Similarity NPC184014
0.8214 Intermediate Similarity NPC44193
0.7778 Intermediate Similarity NPC91044
0.7705 Intermediate Similarity NPC309877
0.7705 Intermediate Similarity NPC6795
0.7541 Intermediate Similarity NPC312826
0.75 Intermediate Similarity NPC245650
0.7188 Intermediate Similarity NPC471023
0.7121 Intermediate Similarity NPC187315
0.7077 Intermediate Similarity NPC253468
0.7077 Intermediate Similarity NPC235311
0.7049 Intermediate Similarity NPC4881
0.6984 Remote Similarity NPC150505
0.6984 Remote Similarity NPC74617
0.697 Remote Similarity NPC477525
0.6923 Remote Similarity NPC77891
0.6866 Remote Similarity NPC315141
0.6866 Remote Similarity NPC129995
0.6825 Remote Similarity NPC210999
0.6769 Remote Similarity NPC324077
0.6727 Remote Similarity NPC86121
0.6727 Remote Similarity NPC470439
0.6615 Remote Similarity NPC130807
0.6571 Remote Similarity NPC471022
0.6515 Remote Similarity NPC273614
0.6379 Remote Similarity NPC180575
0.6301 Remote Similarity NPC314678
0.6269 Remote Similarity NPC29468
0.625 Remote Similarity NPC206906
0.6207 Remote Similarity NPC299114
0.6176 Remote Similarity NPC182758
0.6094 Remote Similarity NPC242930
0.6066 Remote Similarity NPC291437
0.6066 Remote Similarity NPC328784
0.6034 Remote Similarity NPC138935
0.6 Remote Similarity NPC14326
0.5972 Remote Similarity NPC249713
0.5965 Remote Similarity NPC304151
0.5932 Remote Similarity NPC269074
0.5873 Remote Similarity NPC208638
0.5846 Remote Similarity NPC474644
0.5823 Remote Similarity NPC313911
0.5823 Remote Similarity NPC314854
0.5821 Remote Similarity NPC325734
0.5821 Remote Similarity NPC321030
0.5758 Remote Similarity NPC474643
0.5758 Remote Similarity NPC473865
0.5735 Remote Similarity NPC329003
0.5735 Remote Similarity NPC325550
0.5735 Remote Similarity NPC326524
0.5714 Remote Similarity NPC477106
0.5714 Remote Similarity NPC59408
0.5714 Remote Similarity NPC71053
0.5692 Remote Similarity NPC110732
0.5676 Remote Similarity NPC45060
0.5676 Remote Similarity NPC103712
0.5676 Remote Similarity NPC291196
0.5676 Remote Similarity NPC280065
0.5667 Remote Similarity NPC276825
0.5647 Remote Similarity NPC473031
0.5645 Remote Similarity NPC31194
0.5645 Remote Similarity NPC248884
0.5645 Remote Similarity NPC153538
0.5645 Remote Similarity NPC85079
0.5614 Remote Similarity NPC56917
0.561 Remote Similarity NPC224072
0.561 Remote Similarity NPC39966

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC477049 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
0.5932 Remote Similarity NPD860 Phase 2
0.5645 Remote Similarity NPD4220 Pre-registration

Structure

External Identifiers

PubChem CID   15609896
ChEMBL   CHEMBL460024
ZINC  

Physicochemical Properties

Molecular Weight:  257.18
ALogP:  2.5722
MLogP:  3.11
XLogP:  5.011
# Rotatable Bonds:  10
Polar Surface Area:  32.59
# H-Bond Aceptor:  2
# H-Bond Donor:  1
# Rings:  0
# Heavy Atoms:  19

Download Data

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