Natural Product: NPC123669

Natural Product ID:  NPC123669
Common Name:   Undeca-2Z,4E-Diene-8,10-Diynoic Acid Isobutylamide
IUPAC Name:   (2Z,4E)-N-(2-methylpropyl)undeca-2,4-dien-8,10-diynamide
Synonyms:  
Molecular Formula:   C15H19NO
Standard InCHIKey:  PSAKYIJFKFCZFO-PVHUKWJHSA-N
Standard InCHI:  InChI=1S/C15H19NO/c1-4-5-6-7-8-9-10-11-12-15(17)16-13-14(2)3/h1,9-12,14H,7-8,13H2,2-3H3,(H,16,17)/b10-9+,12-11-
Canonical SMILES:  C#CC#CCC/C=C/C=CC(=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 ID50 = 12.5 ug/ml 15921428
NPT113 Cell Line RAW264.7 Mus musculus TD50 = 50 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 NPC123669 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
0.9608 High Similarity NPC167759
0.9608 High Similarity NPC163912
0.9608 High Similarity NPC305288
0.9608 High Similarity NPC56028
0.9423 High Similarity NPC471991
0.9412 High Similarity NPC119655
0.9245 High Similarity NPC477049
0.9231 High Similarity NPC13011
0.9231 High Similarity NPC124382
0.92 High Similarity NPC267692
0.92 High Similarity NPC307435
0.902 High Similarity NPC267340
0.902 High Similarity NPC54542
0.902 High Similarity NPC145032
0.902 High Similarity NPC304223
0.902 High Similarity NPC243539
0.8846 High Similarity NPC195986
0.8679 High Similarity NPC303672
0.8364 Intermediate Similarity NPC471992
0.8364 Intermediate Similarity NPC297020
0.8364 Intermediate Similarity NPC273023
0.8214 Intermediate Similarity NPC261158
0.8214 Intermediate Similarity NPC306420
0.8214 Intermediate Similarity NPC24216
0.8214 Intermediate Similarity NPC104138
0.8182 Intermediate Similarity NPC132669
0.8182 Intermediate Similarity NPC14234
0.8182 Intermediate Similarity NPC246519
0.8182 Intermediate Similarity NPC44193
0.8182 Intermediate Similarity NPC184014
0.8182 Intermediate Similarity NPC269800
0.7759 Intermediate Similarity NPC245650
0.7736 Intermediate Similarity NPC91044
0.7667 Intermediate Similarity NPC6795
0.75 Intermediate Similarity NPC312826
0.7377 Intermediate Similarity NPC309877
0.7143 Intermediate Similarity NPC471023
0.7143 Intermediate Similarity NPC77891
0.7077 Intermediate Similarity NPC187315
0.7031 Intermediate Similarity NPC235311
0.7031 Intermediate Similarity NPC253468
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
0.6818 Remote Similarity NPC129995
0.6818 Remote Similarity NPC315141
0.6719 Remote Similarity NPC273614
0.6562 Remote Similarity NPC130807
0.6522 Remote Similarity NPC471022
0.6481 Remote Similarity NPC206906
0.6429 Remote Similarity NPC299114
0.6316 Remote Similarity NPC180575
0.625 Remote Similarity NPC210999
0.625 Remote Similarity NPC314678
0.6212 Remote Similarity NPC29468
0.6182 Remote Similarity NPC304151
0.6119 Remote Similarity NPC182758
0.6032 Remote Similarity NPC242930
0.6 Remote Similarity NPC291437
0.6 Remote Similarity NPC328784
0.5965 Remote Similarity NPC138935
0.5915 Remote Similarity NPC249713
0.5862 Remote Similarity NPC269074
0.5781 Remote Similarity NPC474644
0.5758 Remote Similarity NPC321030
0.5758 Remote Similarity NPC325734
0.575 Remote Similarity NPC14326
0.5738 Remote Similarity NPC249670
0.5738 Remote Similarity NPC473913
0.5738 Remote Similarity NPC474642
0.5692 Remote Similarity NPC474643
0.5692 Remote Similarity NPC473865
0.5672 Remote Similarity NPC325550
0.5672 Remote Similarity NPC329003
0.5672 Remote Similarity NPC326524
0.5645 Remote Similarity NPC59408
0.5645 Remote Similarity NPC71053
0.5636 Remote Similarity NPC103213
0.5636 Remote Similarity NPC255042
0.5636 Remote Similarity NPC29091
0.5636 Remote Similarity NPC15934
0.5636 Remote Similarity NPC182840
0.5625 Remote Similarity NPC110732
0.5616 Remote Similarity NPC103712
0.5616 Remote Similarity NPC291196
0.5616 Remote Similarity NPC280065
0.5616 Remote Similarity NPC45060

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC123669 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

Structure

External Identifiers

PubChem CID   15609885
ChEMBL   CHEMBL464984
ZINC  

Physicochemical Properties

Molecular Weight:  229.15
ALogP:  2.7809
MLogP:  2.89
XLogP:  3.843
# Rotatable Bonds:  9
Polar Surface Area:  32.59
# H-Bond Aceptor:  2
# H-Bond Donor:  1
# Rings:  0
# Heavy Atoms:  17

Download Data

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