Natural Product: NPC245650

Natural Product ID:  NPC245650
Common Name:   (2E,4E)-N-Isobutyl-6-Oxohepta-2,4-Dienamide
IUPAC Name:   (2E,4E)-N-(2-methylpropyl)-6-oxohepta-2,4-dienamide
Synonyms:  
Molecular Formula:   C11H17NO2
Standard InCHIKey:  WOZPVGYGEASHHK-YDFGWWAZSA-N
Standard InCHI:  InChI=1S/C11H17NO2/c1-9(2)8-12-11(14)7-5-4-6-10(3)13/h4-7,9H,8H2,1-3H3,(H,12,14)/b6-4+,7-5+
Canonical SMILES:  CC(CN=C(/C=C/C=C/C(=O)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
NPO23557 Zanthoxylum ailanthoides Species Rutaceae Eukaryota PMID[19128011]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified IC50 = 6.2 ug/ml 17544672
NPT2 Others Unspecified IC50 = 4.2 ug/ml 16872140

  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 NPC245650 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
0.85 High Similarity NPC77891
0.8475 Intermediate Similarity NPC6795
0.8333 Intermediate Similarity NPC267692
0.8333 Intermediate Similarity NPC307435
0.8182 Intermediate Similarity NPC304223
0.8182 Intermediate Similarity NPC267340
0.8182 Intermediate Similarity NPC54542
0.8182 Intermediate Similarity NPC243539
0.8182 Intermediate Similarity NPC145032
0.807 Intermediate Similarity NPC14234
0.807 Intermediate Similarity NPC184014
0.807 Intermediate Similarity NPC246519
0.807 Intermediate Similarity NPC44193
0.807 Intermediate Similarity NPC132669
0.807 Intermediate Similarity NPC269800
0.8036 Intermediate Similarity NPC195986
0.8 Intermediate Similarity NPC471022
0.7895 Intermediate Similarity NPC303672
0.7895 Intermediate Similarity NPC119655
0.7812 Intermediate Similarity NPC187315
0.7759 Intermediate Similarity NPC305288
0.7759 Intermediate Similarity NPC167759
0.7759 Intermediate Similarity NPC123669
0.7759 Intermediate Similarity NPC163912
0.7759 Intermediate Similarity NPC56028
0.7627 Intermediate Similarity NPC273023
0.7627 Intermediate Similarity NPC471992
0.7627 Intermediate Similarity NPC471991
0.7627 Intermediate Similarity NPC297020
0.75 Intermediate Similarity NPC477049
0.75 Intermediate Similarity NPC104138
0.75 Intermediate Similarity NPC24216
0.75 Intermediate Similarity NPC306420
0.75 Intermediate Similarity NPC261158
0.7419 Intermediate Similarity NPC312826
0.7188 Intermediate Similarity NPC273614
0.7167 Intermediate Similarity NPC13011
0.7167 Intermediate Similarity NPC124382
0.7077 Intermediate Similarity NPC471023
0.7018 Intermediate Similarity NPC91044
0.697 Remote Similarity NPC235311
0.697 Remote Similarity NPC253468
0.6875 Remote Similarity NPC150505
0.6875 Remote Similarity NPC74617
0.68 Remote Similarity NPC313911
0.68 Remote Similarity NPC314854
0.6765 Remote Similarity NPC129995
0.6765 Remote Similarity NPC315141
0.6667 Remote Similarity NPC324077
0.6622 Remote Similarity NPC263266
0.6618 Remote Similarity NPC477525
0.6607 Remote Similarity NPC470439
0.6607 Remote Similarity NPC86121
0.65 Remote Similarity NPC221467
0.6406 Remote Similarity NPC4881
0.6393 Remote Similarity NPC43053
0.6324 Remote Similarity NPC182758
0.6269 Remote Similarity NPC130807
0.6216 Remote Similarity NPC314678
0.6111 Remote Similarity NPC249713
0.6071 Remote Similarity NPC8270
0.6053 Remote Similarity NPC476923
0.6032 Remote Similarity NPC229046
0.6032 Remote Similarity NPC46565
0.6029 Remote Similarity NPC309877
0.597 Remote Similarity NPC325734
0.5965 Remote Similarity NPC221250
0.5946 Remote Similarity NPC4706
0.5942 Remote Similarity NPC29468
0.5932 Remote Similarity NPC6963
0.5932 Remote Similarity NPC304079
0.5909 Remote Similarity NPC324224
0.5909 Remote Similarity NPC472808
0.5867 Remote Similarity NPC469836
0.5846 Remote Similarity NPC474127
0.5843 Remote Similarity NPC205546
0.5843 Remote Similarity NPC50902
0.5843 Remote Similarity NPC233273
0.5833 Remote Similarity NPC299114
0.5821 Remote Similarity NPC71755
0.5811 Remote Similarity NPC45060
0.5811 Remote Similarity NPC280065
0.5806 Remote Similarity NPC313553
0.5797 Remote Similarity NPC305973
0.5789 Remote Similarity NPC326126
0.5778 Remote Similarity NPC175614
0.5775 Remote Similarity NPC150162
0.5765 Remote Similarity NPC472614
0.5758 Remote Similarity NPC297280
0.5758 Remote Similarity NPC242930
0.575 Remote Similarity NPC471597
0.5738 Remote Similarity NPC308331
0.5735 Remote Similarity NPC189700
0.5735 Remote Similarity NPC210999
0.573 Remote Similarity NPC116930
0.5714 Remote Similarity NPC64985
0.5714 Remote Similarity NPC469835
0.5714 Remote Similarity NPC82674
0.5714 Remote Similarity NPC63598
0.5692 Remote Similarity NPC61177
0.5667 Remote Similarity NPC189764
0.5634 Remote Similarity NPC247769
0.5634 Remote Similarity NPC190049
0.5634 Remote Similarity NPC316674
0.5614 Remote Similarity NPC217923
0.561 Remote Similarity NPC226982
0.561 Remote Similarity NPC277341
0.5606 Remote Similarity NPC300121
0.5606 Remote Similarity NPC218486
0.5606 Remote Similarity NPC189677
0.5606 Remote Similarity NPC322461
0.56 Remote Similarity NPC291196
0.56 Remote Similarity NPC103712

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC245650 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
0.6379 Remote Similarity NPD860 Phase 2
0.6333 Remote Similarity NPD4220 Pre-registration

Structure

External Identifiers

PubChem CID   25195169
ChEMBL   CHEMBL556470
ZINC  

Physicochemical Properties

Molecular Weight:  195.13
ALogP:  0.747
MLogP:  2.34
XLogP:  1.404
# Rotatable Bonds:  9
Polar Surface Area:  49.66
# H-Bond Aceptor:  3
# H-Bond Donor:  1
# Rings:  0
# Heavy Atoms:  14

Download Data

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Biological Activities  
Similar NPs/Drugs