Natural Product: NPC243539

Natural Product ID:  NPC243539
Common Name:   Dodeca-2E,4E,8Z-Trienoic Acid Isobutylamide
IUPAC Name:   (2E,4E,8Z)-N-(2-methylpropyl)dodeca-2,4,8-trienamide
Synonyms:   Dodeca-2E,4E,8Z-Trienoic Acid Isobutylamide
Molecular Formula:   C16H27NO
Standard InCHIKey:  BIALAUUMSWBKIU-AYDIKMHNSA-N
Standard InCHI:  InChI=1S/C16H27NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h6-7,10-13,15H,4-5,8-9,14H2,1-3H3,(H,17,18)/b7-6-,11-10+,13-12+
Canonical SMILES:  CCC/C=CCC/C=C/C=C/C(=NCC(C)C)O
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]
NPO726 Echinacea angustifolia Species Asteraceae Eukaryota root PMID[15921428]
NPO726 Echinacea angustifolia Species Asteraceae Eukaryota UNPD*

  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 = 24 ug/ml 15921428
NPT113 Cell Line RAW264.7 Mus musculus ID50 = 10 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 NPC243539 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
1.0 High Similarity NPC145032
1.0 High Similarity NPC267340
1.0 High Similarity NPC54542
1.0 High Similarity NPC304223
0.9787 High Similarity NPC267692
0.9787 High Similarity NPC307435
0.9592 High Similarity NPC119655
0.9592 High Similarity NPC303672
0.94 High Similarity NPC56028
0.94 High Similarity NPC167759
0.94 High Similarity NPC305288
0.94 High Similarity NPC163912
0.9388 High Similarity NPC195986
0.9216 High Similarity NPC273023
0.9216 High Similarity NPC471991
0.9216 High Similarity NPC297020
0.9216 High Similarity NPC471992
0.9038 High Similarity NPC261158
0.9038 High Similarity NPC24216
0.9038 High Similarity NPC104138
0.9038 High Similarity NPC306420
0.9038 High Similarity NPC477049
0.902 High Similarity NPC44193
0.902 High Similarity NPC246519
0.902 High Similarity NPC14234
0.902 High Similarity NPC132669
0.902 High Similarity NPC184014
0.902 High Similarity NPC123669
0.902 High Similarity NPC269800
0.8393 Intermediate Similarity NPC6795
0.8302 Intermediate Similarity NPC13011
0.8302 Intermediate Similarity NPC124382
0.8214 Intermediate Similarity NPC312826
0.82 Intermediate Similarity NPC91044
0.8182 Intermediate Similarity NPC245650
0.7797 Intermediate Similarity NPC471023
0.7705 Intermediate Similarity NPC187315
0.7667 Intermediate Similarity NPC253468
0.7667 Intermediate Similarity NPC235311
0.7586 Intermediate Similarity NPC74617
0.7586 Intermediate Similarity NPC150505
0.7541 Intermediate Similarity NPC477525
0.75 Intermediate Similarity NPC77891
0.7419 Intermediate Similarity NPC315141
0.7419 Intermediate Similarity NPC129995
0.74 Intermediate Similarity NPC86121
0.74 Intermediate Similarity NPC470439
0.7368 Intermediate Similarity NPC4881
0.7333 Intermediate Similarity NPC324077
0.7167 Intermediate Similarity NPC309877
0.7167 Intermediate Similarity NPC130807
0.7077 Intermediate Similarity NPC471022
0.7049 Intermediate Similarity NPC273614
0.6833 Remote Similarity NPC210999
0.6792 Remote Similarity NPC299114
0.6774 Remote Similarity NPC29468
0.6765 Remote Similarity NPC314678
0.6667 Remote Similarity NPC182758
0.661 Remote Similarity NPC242930
0.6604 Remote Similarity NPC138935
0.6418 Remote Similarity NPC249713
0.629 Remote Similarity NPC325734
0.629 Remote Similarity NPC321030
0.6226 Remote Similarity NPC206906
0.619 Remote Similarity NPC329003
0.619 Remote Similarity NPC326524
0.619 Remote Similarity NPC325550
0.6184 Remote Similarity NPC14326
0.6102 Remote Similarity NPC208638
0.6087 Remote Similarity NPC103712
0.6087 Remote Similarity NPC45060
0.6087 Remote Similarity NPC280065
0.6087 Remote Similarity NPC291196
0.6071 Remote Similarity NPC180575
0.6038 Remote Similarity NPC269823
0.6 Remote Similarity NPC313911
0.6 Remote Similarity NPC314854
0.5962 Remote Similarity NPC15934
0.5962 Remote Similarity NPC182840
0.5962 Remote Similarity NPC29091
0.5962 Remote Similarity NPC103213
0.5962 Remote Similarity NPC255042
0.5932 Remote Similarity NPC261571
0.5926 Remote Similarity NPC213538
0.5926 Remote Similarity NPC256766
0.5909 Remote Similarity NPC477106
0.5909 Remote Similarity NPC316674
0.5849 Remote Similarity NPC56917
0.5849 Remote Similarity NPC145077
0.5833 Remote Similarity NPC188341
0.5833 Remote Similarity NPC49494
0.5818 Remote Similarity NPC116934
0.58 Remote Similarity NPC58957
0.5763 Remote Similarity NPC291437
0.5763 Remote Similarity NPC328784
0.5753 Remote Similarity NPC288086
0.575 Remote Similarity NPC3210
0.5676 Remote Similarity NPC476923
0.5667 Remote Similarity NPC71053
0.5667 Remote Similarity NPC59408
0.5667 Remote Similarity NPC43053
0.5636 Remote Similarity NPC68889
0.5636 Remote Similarity NPC51758
0.5636 Remote Similarity NPC209279
0.5636 Remote Similarity NPC304151
0.5636 Remote Similarity NPC88079
0.5636 Remote Similarity NPC108494
0.5636 Remote Similarity NPC180871
0.5636 Remote Similarity NPC67761
0.5636 Remote Similarity NPC194586
0.5614 Remote Similarity NPC160628
0.5614 Remote Similarity NPC269074
0.5614 Remote Similarity NPC140501
0.561 Remote Similarity NPC473031
0.56 Remote Similarity NPC250734
0.56 Remote Similarity NPC263266

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC243539 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
0.6481 Remote Similarity NPD860 Phase 2
0.614 Remote Similarity NPD4220 Pre-registration
0.5645 Remote Similarity NPD9652 Approved
0.5614 Remote Similarity NPD4265 Approved

Structure

External Identifiers

PubChem CID   15609890
ChEMBL   CHEMBL459132
ZINC  

Physicochemical Properties

Molecular Weight:  249.21
ALogP:  2.1055
MLogP:  3
XLogP:  5.509
# Rotatable Bonds:  13
Polar Surface Area:  32.59
# H-Bond Aceptor:  2
# H-Bond Donor:  1
# Rings:  0
# Heavy Atoms:  18

Download Data

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Structure MOL file  
Source Organisms  
Biological Activities  
Similar NPs/Drugs