Natural Product: NPC324077

Natural Product ID:  NPC324077
Common Name:   N-(2-(Methylsulfinyl)Ethyl)Deca-2,4-Dienamide
IUPAC Name:   (2E,4E)-N-(2-methylsulfinylethyl)deca-2,4-dienamide
Synonyms:  
Molecular Formula:   C13H23NO2S
Standard InCHIKey:  KQIAFCUANTZSBR-XBLVEGMJSA-N
Standard InCHI:  InChI=1S/C13H23NO2S/c1-3-4-5-6-7-8-9-10-13(15)14-11-12-17(2)16/h7-10H,3-6,11-12H2,1-2H3,(H,14,15)/b8-7+,10-9+
Canonical SMILES:  CCCCC/C=C/C=C/C(=NCCS(=O)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
NPO30128 Piper boehmeriaefolium Species Piperaceae Eukaryota Whole Plant Luxi County, Yunnan Province, China 2008-OCT PMID[21158422]
NPO30128 Piper boehmeriaefolium Species Piperaceae Eukaryota Whole Plants PMID[21158422]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT81 Cell Line A549 Homo sapiens IC50 > 40000 nM 25241925
NPT83 Cell Line MCF7 Homo sapiens IC50 > 40000 nM 25241925
NPT133 Cell Line ZR-75-1 Homo sapiens IC50 > 40000 nM 25241925
NPT134 Cell Line SK-BR-3 Homo sapiens IC50 > 40000 nM 25241925
NPT82 Cell Line MDA-MB-231 Homo sapiens IC50 > 40000 nM 25241925
NPT90 Cell Line DU-145 Homo sapiens IC50 > 40000 nM 25241925
NPT91 Cell Line KB Homo sapiens IC50 > 40000 nM 25241925
NPT2 Others Unspecified IC50 > 40000 nM 25241925

  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 NPC324077 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
0.7797 Intermediate Similarity NPC195986
0.7667 Intermediate Similarity NPC303672
0.7458 Intermediate Similarity NPC307435
0.7458 Intermediate Similarity NPC267692
0.7419 Intermediate Similarity NPC297020
0.7419 Intermediate Similarity NPC273023
0.7333 Intermediate Similarity NPC54542
0.7333 Intermediate Similarity NPC145032
0.7333 Intermediate Similarity NPC243539
0.7333 Intermediate Similarity NPC267340
0.7333 Intermediate Similarity NPC304223
0.7302 Intermediate Similarity NPC261158
0.7302 Intermediate Similarity NPC24216
0.7302 Intermediate Similarity NPC104138
0.7302 Intermediate Similarity NPC306420
0.7258 Intermediate Similarity NPC132669
0.7258 Intermediate Similarity NPC44193
0.7258 Intermediate Similarity NPC269800
0.7258 Intermediate Similarity NPC246519
0.7258 Intermediate Similarity NPC184014
0.7258 Intermediate Similarity NPC14234
0.7231 Intermediate Similarity NPC312826
0.7143 Intermediate Similarity NPC471992
0.7143 Intermediate Similarity NPC471991
0.7121 Intermediate Similarity NPC6795
0.7097 Intermediate Similarity NPC119655
0.7027 Intermediate Similarity NPC476923
0.6984 Remote Similarity NPC123669
0.6984 Remote Similarity NPC56028
0.6984 Remote Similarity NPC124382
0.6984 Remote Similarity NPC305288
0.6984 Remote Similarity NPC163912
0.6984 Remote Similarity NPC13011
0.6984 Remote Similarity NPC167759
0.68 Remote Similarity NPC476924
0.6769 Remote Similarity NPC477049
0.6714 Remote Similarity NPC477525
0.6667 Remote Similarity NPC471023
0.6667 Remote Similarity NPC245650
0.662 Remote Similarity NPC187315
0.6491 Remote Similarity NPC145077
0.6429 Remote Similarity NPC77891
0.6393 Remote Similarity NPC282097
0.6389 Remote Similarity NPC129995
0.6389 Remote Similarity NPC315141
0.6377 Remote Similarity NPC130807
0.6338 Remote Similarity NPC235311
0.6338 Remote Similarity NPC253468
0.629 Remote Similarity NPC91044
0.6269 Remote Similarity NPC4881
0.6232 Remote Similarity NPC150505
0.6232 Remote Similarity NPC74617
0.6197 Remote Similarity NPC182758
0.6167 Remote Similarity NPC86121
0.6143 Remote Similarity NPC309877
0.6133 Remote Similarity NPC471022
0.6119 Remote Similarity NPC242930
0.6104 Remote Similarity NPC314678
0.6056 Remote Similarity NPC29468
0.6056 Remote Similarity NPC273614
0.5857 Remote Similarity NPC325734
0.5857 Remote Similarity NPC321030
0.5843 Remote Similarity NPC166487
0.5789 Remote Similarity NPC249713
0.5775 Remote Similarity NPC326524
0.5775 Remote Similarity NPC329003
0.5775 Remote Similarity NPC325550
0.5763 Remote Similarity NPC205586
0.5714 Remote Similarity NPC103712
0.5714 Remote Similarity NPC299114
0.5714 Remote Similarity NPC291196
0.5652 Remote Similarity NPC300455
0.5645 Remote Similarity NPC470439
0.5634 Remote Similarity NPC210999

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC324077 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
0.5714 Remote Similarity NPD860 Phase 2

Structure

External Identifiers

PubChem CID   50994064
ChEMBL   CHEMBL1669580
ZINC  

Physicochemical Properties

Molecular Weight:  257.14
ALogP:  -0.4297
MLogP:  2.45
XLogP:  2.816
# Rotatable Bonds:  12
Polar Surface Area:  68.87
# H-Bond Aceptor:  3
# H-Bond Donor:  1
# Rings:  0
# Heavy Atoms:  17

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Similar NPs/Drugs