Natural Product: NPC166487

Natural Product ID:  NPC166487
Common Name:   (2E,4E,6E)-N-Isobutyl-7-(2-Thienyl)-2,4,6-Heptatrienamide
IUPAC Name:   (2E,4E,6E)-N-(2-methylpropyl)-7-thiophen-2-ylhepta-2,4,6-trienamide
Synonyms:  
Molecular Formula:   C15H19NOS
Standard InCHIKey:  HGIRIKHYYMPDAG-IZMYCKBJSA-N
Standard InCHI:  InChI=1S/C15H19NOS/c1-13(2)12-16-15(17)10-6-4-3-5-8-14-9-7-11-18-14/h3-11,13H,12H2,1-2H3,(H,16,17)/b4-3+,8-5+,10-6+
Canonical SMILES:  CC(CN=C(/C=C/C=C/C=C/c1cccs1)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
NPO19872 Achillea magnifica Species Asteraceae Eukaryota UNPD*
NPO12539 Lissoclinum japonicum Species Didemnidae Eukaryota UNPD*
NPO12347 Pseudomonas syringae Species Pseudomonadaceae Bacteria UNPD*
NPO15166 Cephalotaxus hainanensis Species Taxaceae Eukaryota UNPD*
NPO11505 Nigella aristata Species Ranunculaceae Eukaryota UNPD*
NPO14191 Berkheya rhapontica Species Asteraceae Eukaryota UNPD*
NPO12993 Polypodium vulgare Species Polypodiaceae Eukaryota UNPD*
NPO11683 Crotalaria mitchellii Species Fabaceae Eukaryota UNPD*
NPO13320 Glycosmis puberula Species Rutaceae Eukaryota UNPD*
NPO15548 Sinularia leptoclados Species Alcyoniidae Eukaryota UNPD*
NPO4503 Bryonopsis laciniosa NA NA NA UNPD*
NPO11151 Arnebia decumbens Species Boraginaceae Eukaryota UNPD*
NPO26712 Cladrastis kentukea Species Fabaceae Eukaryota UNPD*
NPO14864 Clerodendrum cyrtophyllum Species Lamiaceae Eukaryota UNPD*
NPO4518.1 Saccharothrix mutabilis subsp. capreolus Subspecies Pseudonocardiaceae Bacteria UNPD*
NPO9338 Polygala aureocauda Species Polygalaceae Eukaryota UNPD*
NPO13549 Otanthus maritimus Species Asteraceae Eukaryota UNPD*
NPO10210 Artabotrys uncinatus Species Annonaceae Eukaryota UNPD*
NPO14989 Acanthothamnus aphyllus Species Celastraceae Eukaryota UNPD*
NPO4699 Dracaena ombet Species Asparagaceae Eukaryota UNPD*
NPO15066 Iridaea membranacea Species Gigartinaceae Eukaryota UNPD*
NPO8392 Iryanthera polyneura Species Myristicaceae Eukaryota UNPD*
NPO7042 Myrica arborea Species Myricaceae Eukaryota UNPD*
NPO5469 Pseudoxandra sclerocarpa Species Annonaceae Eukaryota UNPD*
NPO20070 Crinum stuhlmannii Species Amaryllidaceae Eukaryota UNPD*
NPO9734 Vincetoxicum hirundinaria Species Apocynaceae Eukaryota UNPD*
NPO1027 Scrophularia leucoclada Species Scrophulariaceae Eukaryota UNPD*
NPO12121 Streptomyces naraensis Species Streptomycetaceae Bacteria UNPD*
NPO3974 Ferula gummosa Species Apiaceae Eukaryota UNPD*
NPO22084 Stypandra imbricata Species Asphodelaceae Eukaryota UNPD*
NPO6367 Cortinarius viola Species Cortinariaceae Eukaryota UNPD*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified Ratio Ki = 0.49 24095014
NPT1167 Individual Protein Delta opioid receptor Mus musculus Ki = 25500 nM 24095014
NPT1168 Individual Protein Mu opioid receptor Mus musculus Ki = 52000 nM 24095014
NPT2 Others Unspecified Ratio Ki = 1.07 24095014
NPT1169 Individual Protein Cannabinoid CB2 receptor Mus musculus Ki = 8250 nM 24095014
NPT1170 Individual Protein Cannabinoid CB1 receptor Mus musculus Ki = 8800 nM 24095014

  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 NPC166487 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
0.9655 High Similarity NPC300455
0.8317 Intermediate Similarity NPC190955
0.7667 Intermediate Similarity NPC471376
0.7126 Intermediate Similarity NPC105991
0.6957 Remote Similarity NPC299367
0.6869 Remote Similarity NPC2751
0.6854 Remote Similarity NPC470796
0.6827 Remote Similarity NPC120203
0.6698 Remote Similarity NPC11466
0.6667 Remote Similarity NPC14326
0.6598 Remote Similarity NPC472169
0.6429 Remote Similarity NPC307163
0.6415 Remote Similarity NPC474934
0.6374 Remote Similarity NPC470795
0.6354 Remote Similarity NPC8981
0.633 Remote Similarity NPC173019
0.63 Remote Similarity NPC3210
0.6289 Remote Similarity NPC195713
0.6263 Remote Similarity NPC471895
0.6182 Remote Similarity NPC475115
0.6176 Remote Similarity NPC473031
0.6078 Remote Similarity NPC203076
0.6036 Remote Similarity NPC472171
0.6019 Remote Similarity NPC175376
0.5983 Remote Similarity NPC475013
0.5982 Remote Similarity NPC472172
0.5929 Remote Similarity NPC472170
0.5882 Remote Similarity NPC476048
0.5882 Remote Similarity NPC470794
0.5849 Remote Similarity NPC470797
0.5843 Remote Similarity NPC324077
0.5769 Remote Similarity NPC148231
0.5714 Remote Similarity NPC198747
0.5714 Remote Similarity NPC22627
0.569 Remote Similarity NPC475086
0.5664 Remote Similarity NPC469457
0.5635 Remote Similarity NPC86966
0.5635 Remote Similarity NPC324702
0.5614 Remote Similarity NPC24122

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC166487 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
0.7455 Intermediate Similarity NPD3907 Clinical (unspecified phase)
0.7404 Intermediate Similarity NPD745 Clinical (unspecified phase)
0.7333 Intermediate Similarity NPD183 Approved
0.73 Intermediate Similarity NPD532 Approved
0.7212 Intermediate Similarity NPD793 Approved
0.6731 Remote Similarity NPD1672 Phase 2
0.6723 Remote Similarity NPD5702 Clinical (unspecified phase)
0.6696 Remote Similarity NPD4991 Discontinued
0.6496 Remote Similarity NPD9356 Discontinued
0.6283 Remote Similarity NPD2242 Phase 1
0.625 Remote Similarity NPD3459 Approved
0.6207 Remote Similarity NPD1105 Clinical (unspecified phase)
0.6098 Remote Similarity NPD2389 Approved
0.6083 Remote Similarity NPD6360 Discontinued
0.6053 Remote Similarity NPD445 Discontinued
0.605 Remote Similarity NPD1944 Phase 2
0.6032 Remote Similarity NPD4099 Approved
0.6032 Remote Similarity NPD4100 Approved
0.6 Remote Similarity NPD4728 Approved
0.5948 Remote Similarity NPD5278 Discontinued
0.5942 Remote Similarity NPD1979 Approved
0.5912 Remote Similarity NPD1978 Approved
0.5909 Remote Similarity NPD2202 Clinical (unspecified phase)
0.5905 Remote Similarity NPD1629 Approved
0.5905 Remote Similarity NPD1628 Approved
0.5902 Remote Similarity NPD483 Approved
0.582 Remote Similarity NPD1713 Approved
0.5794 Remote Similarity NPD3355 Approved
0.5794 Remote Similarity NPD3356 Approved
0.5766 Remote Similarity NPD2447 Discontinued
0.575 Remote Similarity NPD1280 Clinical (unspecified phase)
0.575 Remote Similarity NPD2587 Approved
0.5727 Remote Similarity NPD3458 Approved
0.5727 Remote Similarity NPD3457 Approved
0.5727 Remote Similarity NPD3456 Approved
0.5726 Remote Similarity NPD7156 Discontinued
0.5726 Remote Similarity NPD446 Clinical (unspecified phase)
0.5714 Remote Similarity NPD1067 Discontinued
0.5714 Remote Similarity NPD804 Clinical (unspecified phase)
0.5694 Remote Similarity NPD2019 Approved
0.5694 Remote Similarity NPD2018 Approved
0.5692 Remote Similarity NPD2158 Clinical (unspecified phase)
0.5667 Remote Similarity NPD1265 Approved
0.5667 Remote Similarity NPD1267 Approved
0.5655 Remote Similarity NPD2020 Approved
0.5645 Remote Similarity NPD430 Discontinued
0.5612 Remote Similarity NPD3599 Approved
0.5612 Remote Similarity NPD4127 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   73349612
ChEMBL   CHEMBL2442636
ZINC  

Physicochemical Properties

Molecular Weight:  261.12
ALogP:  2.166
MLogP:  2.78
XLogP:  4.213
# Rotatable Bonds:  9
Polar Surface Area:  60.83
# H-Bond Aceptor:  2
# H-Bond Donor:  1
# Rings:  1
# Heavy Atoms:  18

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