Natural Product: NPC13011

Natural Product ID:  NPC13011
Common Name:   Undeca-2Z-Ene-8,10-Diynoic Acid Isobutylamide
IUPAC Name:   (Z)-N-(2-methylpropyl)undec-2-en-8,10-diynamide
Synonyms:  
Molecular Formula:   C15H21NO
Standard InCHIKey:  YKYOIMJLSMZUBA-QXMHVHEDSA-N
Standard InCHI:  InChI=1S/C15H21NO/c1-4-5-6-7-8-9-10-11-12-15(17)16-13-14(2)3/h1,11-12,14H,7-10,13H2,2-3H3,(H,16,17)/b12-11-
Canonical SMILES:  CC(CN=C(/C=CCCCCC#CC#C)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
NPO726 Echinacea angustifolia Species Asteraceae Eukaryota UNPD*
NPO14484 Echinacea purpurea Species Asteraceae Eukaryota root PMID[15921428]
NPO726 Echinacea angustifolia 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 = 50 ug/ml 15921428
NPT113 Cell Line RAW264.7 Mus musculus ID50 = 25 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 NPC13011 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 NPC124382
0.9231 High Similarity NPC123669
0.9057 High Similarity NPC471991
0.8868 High Similarity NPC167759
0.8868 High Similarity NPC163912
0.8868 High Similarity NPC305288
0.8868 High Similarity NPC56028
0.8846 High Similarity NPC195986
0.8679 High Similarity NPC119655
0.8679 High Similarity NPC303672
0.8545 High Similarity NPC477049
0.8462 Intermediate Similarity NPC307435
0.8462 Intermediate Similarity NPC267692
0.8364 Intermediate Similarity NPC297020
0.8364 Intermediate Similarity NPC273023
0.8302 Intermediate Similarity NPC243539
0.8302 Intermediate Similarity NPC267340
0.8302 Intermediate Similarity NPC304223
0.8302 Intermediate Similarity NPC145032
0.8302 Intermediate Similarity NPC54542
0.8214 Intermediate Similarity NPC261158
0.8214 Intermediate Similarity NPC24216
0.8214 Intermediate Similarity NPC306420
0.8214 Intermediate Similarity NPC104138
0.8036 Intermediate Similarity NPC471992
0.7966 Intermediate Similarity NPC309877
0.7667 Intermediate Similarity NPC6795
0.7544 Intermediate Similarity NPC246519
0.7544 Intermediate Similarity NPC184014
0.7544 Intermediate Similarity NPC269800
0.7544 Intermediate Similarity NPC132669
0.7544 Intermediate Similarity NPC44193
0.7544 Intermediate Similarity NPC14234
0.75 Intermediate Similarity NPC312826
0.7167 Intermediate Similarity NPC245650
0.7097 Intermediate Similarity NPC130807
0.7091 Intermediate Similarity NPC91044
0.7077 Intermediate Similarity NPC187315
0.7 Intermediate Similarity NPC4881
0.6984 Remote Similarity NPC324077
0.6981 Remote Similarity NPC86121
0.6981 Remote Similarity NPC470439
0.6935 Remote Similarity NPC74617
0.6935 Remote Similarity NPC150505
0.6923 Remote Similarity NPC477525
0.6875 Remote Similarity NPC471023
0.6792 Remote Similarity NPC304151
0.6774 Remote Similarity NPC210999
0.6719 Remote Similarity NPC273614
0.6719 Remote Similarity NPC29468
0.6615 Remote Similarity NPC77891
0.6615 Remote Similarity NPC182758
0.6567 Remote Similarity NPC129995
0.6567 Remote Similarity NPC315141
0.6557 Remote Similarity NPC242930
0.6515 Remote Similarity NPC253468
0.6515 Remote Similarity NPC235311
0.6429 Remote Similarity NPC269074
0.6377 Remote Similarity NPC249713
0.6316 Remote Similarity NPC180575
0.629 Remote Similarity NPC474644
0.6286 Remote Similarity NPC471022
0.6271 Remote Similarity NPC249670
0.6271 Remote Similarity NPC473913
0.6271 Remote Similarity NPC474642
0.625 Remote Similarity NPC325734
0.625 Remote Similarity NPC321030
0.625 Remote Similarity NPC314678
0.6226 Remote Similarity NPC15934
0.619 Remote Similarity NPC473865
0.619 Remote Similarity NPC474643
0.6182 Remote Similarity NPC206906
0.6154 Remote Similarity NPC326524
0.6154 Remote Similarity NPC325550
0.6154 Remote Similarity NPC329003
0.6111 Remote Similarity NPC103236
0.6111 Remote Similarity NPC27444
0.6111 Remote Similarity NPC329762
0.6102 Remote Similarity NPC31194
0.6102 Remote Similarity NPC248884
0.6102 Remote Similarity NPC153538
0.6102 Remote Similarity NPC471280
0.6102 Remote Similarity NPC125122
0.6102 Remote Similarity NPC471276
0.6102 Remote Similarity NPC85079
0.6102 Remote Similarity NPC471275
0.6056 Remote Similarity NPC45060
0.6056 Remote Similarity NPC291196
0.6056 Remote Similarity NPC280065
0.6056 Remote Similarity NPC103712
0.6034 Remote Similarity NPC55063
0.6034 Remote Similarity NPC35141
0.6034 Remote Similarity NPC19834
0.6034 Remote Similarity NPC124183
0.6 Remote Similarity NPC471281
0.6 Remote Similarity NPC199286
0.6 Remote Similarity NPC477727
0.6 Remote Similarity NPC72699
0.5965 Remote Similarity NPC101616
0.5926 Remote Similarity NPC182840
0.5926 Remote Similarity NPC103213
0.5926 Remote Similarity NPC29091
0.5926 Remote Similarity NPC255042
0.5902 Remote Similarity NPC93639
0.5902 Remote Similarity NPC165447
0.5902 Remote Similarity NPC151782
0.5902 Remote Similarity NPC477723
0.5902 Remote Similarity NPC261571
0.5902 Remote Similarity NPC329608
0.5902 Remote Similarity NPC89824
0.5902 Remote Similarity NPC55383
0.5902 Remote Similarity NPC256656
0.5902 Remote Similarity NPC471959
0.5902 Remote Similarity NPC197272
0.5902 Remote Similarity NPC9273
0.5902 Remote Similarity NPC76198
0.5902 Remote Similarity NPC170776
0.5902 Remote Similarity NPC224148
0.5902 Remote Similarity NPC294278
0.5902 Remote Similarity NPC475477
0.5893 Remote Similarity NPC149668
0.5882 Remote Similarity NPC316674
0.5867 Remote Similarity NPC476923
0.5862 Remote Similarity NPC299114
0.5806 Remote Similarity NPC142092
0.5806 Remote Similarity NPC188341
0.5806 Remote Similarity NPC49494
0.575 Remote Similarity NPC14326
0.5738 Remote Similarity NPC291437
0.5738 Remote Similarity NPC328784
0.5733 Remote Similarity NPC288086
0.5714 Remote Similarity NPC269823
0.569 Remote Similarity NPC108195
0.569 Remote Similarity NPC138935
0.5658 Remote Similarity NPC476924
0.5652 Remote Similarity NPC477106
0.5645 Remote Similarity NPC59408
0.5645 Remote Similarity NPC71053
0.5645 Remote Similarity NPC129263
0.5625 Remote Similarity NPC49059
0.5625 Remote Similarity NPC256209
0.5625 Remote Similarity NPC473532
0.5625 Remote Similarity NPC110732
0.5625 Remote Similarity NPC48058
0.5614 Remote Similarity NPC180871
0.5614 Remote Similarity NPC213538
0.5614 Remote Similarity NPC51758
0.5614 Remote Similarity NPC256766
0.5614 Remote Similarity NPC108494
0.5614 Remote Similarity NPC68889
0.5614 Remote Similarity NPC209279
0.5614 Remote Similarity NPC67761
0.5614 Remote Similarity NPC194586
0.5614 Remote Similarity NPC88079

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC13011 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
0.614 Remote Similarity NPD860 Phase 2
0.5625 Remote Similarity NPD9652 Approved

Structure

External Identifiers

PubChem CID   14259835
ChEMBL   CHEMBL463547
ZINC  

Physicochemical Properties

Molecular Weight:  231.16
ALogP:  1.7371
MLogP:  2.89
XLogP:  4.287
# Rotatable Bonds:  10
Polar Surface Area:  32.59
# H-Bond Aceptor:  2
# H-Bond Donor:  1
# Rings:  0
# Heavy Atoms:  17

Download Data

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Structure MOL file  
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Biological Activities  
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