Natural Product: NPC11466

Natural Product ID:  NPC11466
Common Name:   1-[(2E,4E,6E)-7-(2-Thienyl)-2,4,6-Heptatrienoyl]-2,3-Dehydropiperidine
IUPAC Name:   (2E,4E,6E)-1-(3,4-dihydro-2H-pyridin-1-yl)-7-thiophen-2-ylhepta-2,4,6-trien-1-one
Synonyms:  
Molecular Formula:   C16H17NOS
Standard InCHIKey:  PQZFVGYQXOZIIR-DEVQJBAHSA-N
Standard InCHI:  InChI=1S/C16H17NOS/c18-16(17-12-6-3-7-13-17)11-5-2-1-4-9-15-10-8-14-19-15/h1-2,4-6,8-12,14H,3,7,13H2/b2-1+,9-4+,11-5+
Canonical SMILES:  O=C(N1CCCC=C1)/C=C/C=C/C=C/c1cccs1
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
NPO14864 Clerodendrum cyrtophyllum Species Lamiaceae Eukaryota UNPD*
NPO11505 Nigella aristata Species Ranunculaceae Eukaryota UNPD*
NPO14191 Berkheya rhapontica Species Asteraceae Eukaryota UNPD*
NPO1027 Scrophularia leucoclada Species Scrophulariaceae Eukaryota UNPD*
NPO11683 Crotalaria mitchellii Species Fabaceae Eukaryota UNPD*
NPO14989 Acanthothamnus aphyllus Species Celastraceae Eukaryota UNPD*
NPO15066 Iridaea membranacea Species Gigartinaceae Eukaryota UNPD*
NPO19872 Achillea magnifica Species Asteraceae Eukaryota UNPD*
NPO22084 Stypandra imbricata Species Asphodelaceae Eukaryota UNPD*
NPO26712 Cladrastis kentukea Species Fabaceae Eukaryota UNPD*
NPO9338 Polygala aureocauda Species Polygalaceae Eukaryota UNPD*
NPO4518.1 Saccharothrix mutabilis subsp. capreolus Subspecies Pseudonocardiaceae Bacteria UNPD*
NPO8392 Iryanthera polyneura Species Myristicaceae Eukaryota UNPD*
NPO7042 Myrica arborea Species Myricaceae Eukaryota UNPD*
NPO4699 Dracaena ombet Species Asparagaceae Eukaryota UNPD*
NPO5469 Pseudoxandra sclerocarpa Species Annonaceae Eukaryota UNPD*
NPO12121 Streptomyces naraensis Species Streptomycetaceae Bacteria UNPD*
NPO13549 Otanthus maritimus Species Asteraceae Eukaryota UNPD*
NPO11151 Arnebia decumbens Species Boraginaceae Eukaryota UNPD*
NPO20070 Crinum stuhlmannii Species Amaryllidaceae Eukaryota UNPD*
NPO9734 Vincetoxicum hirundinaria Species Apocynaceae Eukaryota UNPD*
NPO15166 Cephalotaxus hainanensis Species Taxaceae Eukaryota UNPD*
NPO12347 Pseudomonas syringae Species Pseudomonadaceae Bacteria UNPD*
NPO15548 Sinularia leptoclados Species Alcyoniidae Eukaryota UNPD*
NPO12539 Lissoclinum japonicum Species Didemnidae Eukaryota UNPD*
NPO3974 Ferula gummosa Species Apiaceae Eukaryota UNPD*
NPO6367 Cortinarius viola Species Cortinariaceae Eukaryota UNPD*
NPO13320 Glycosmis puberula Species Rutaceae Eukaryota UNPD*
NPO12993 Polypodium vulgare Species Polypodiaceae Eukaryota UNPD*
NPO4503 Bryonopsis laciniosa NA NA NA UNPD*
NPO10210 Artabotrys uncinatus Species Annonaceae Eukaryota UNPD*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified Ratio Ki = 0.4 24095014
NPT1167 Individual Protein Delta opioid receptor Mus musculus Ki = 11500 nM 24095014
NPT1168 Individual Protein Mu opioid receptor Mus musculus Ki = 29000 nM 24095014
NPT1169 Individual Protein Cannabinoid CB2 receptor Mus musculus Ki = 13500 nM 24095014
NPT1170 Individual Protein Cannabinoid CB1 receptor Mus musculus Ki > 50000 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 NPC11466 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
0.9167 High Similarity NPC120203
0.6822 Remote Similarity NPC300455
0.6731 Remote Similarity NPC53492
0.6729 Remote Similarity NPC473661
0.6698 Remote Similarity NPC166487
0.6505 Remote Similarity NPC471895
0.6505 Remote Similarity NPC307163
0.6333 Remote Similarity NPC475013
0.6311 Remote Similarity NPC471376
0.6289 Remote Similarity NPC105991
0.6262 Remote Similarity NPC17497
0.6262 Remote Similarity NPC305602
0.623 Remote Similarity NPC476048
0.6224 Remote Similarity NPC470796
0.6216 Remote Similarity NPC474974
0.6167 Remote Similarity NPC190955
0.6132 Remote Similarity NPC470794
0.6106 Remote Similarity NPC175376
0.6091 Remote Similarity NPC470797
0.6018 Remote Similarity NPC256452
0.5913 Remote Similarity NPC472258
0.5905 Remote Similarity NPC475573
0.5905 Remote Similarity NPC475289
0.5865 Remote Similarity NPC299367
0.5847 Remote Similarity NPC24122
0.5833 Remote Similarity NPC143516
0.581 Remote Similarity NPC8981
0.58 Remote Similarity NPC470795
0.5785 Remote Similarity NPC474973
0.5785 Remote Similarity NPC130898
0.5785 Remote Similarity NPC474804
0.5755 Remote Similarity NPC195713
0.5741 Remote Similarity NPC474088
0.5691 Remote Similarity NPC473676
0.5656 Remote Similarity NPC471447
0.5641 Remote Similarity NPC475920

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC11466 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
0.7009 Intermediate Similarity NPD532 Approved
0.6944 Remote Similarity NPD1672 Phase 2
0.6786 Remote Similarity NPD793 Approved
0.6522 Remote Similarity NPD745 Clinical (unspecified phase)
0.6508 Remote Similarity NPD3355 Approved
0.6508 Remote Similarity NPD3356 Approved
0.65 Remote Similarity NPD2587 Approved
0.6496 Remote Similarity NPD2242 Phase 1
0.6475 Remote Similarity NPD3907 Clinical (unspecified phase)
0.6466 Remote Similarity NPD5260 Approved
0.6466 Remote Similarity NPD183 Approved
0.6466 Remote Similarity NPD3459 Approved
0.6466 Remote Similarity NPD5258 Approved
0.6316 Remote Similarity NPD4680 Discontinued
0.629 Remote Similarity NPD1713 Approved
0.629 Remote Similarity NPD9356 Discontinued
0.6259 Remote Similarity NPD3388 Phase 1
0.6241 Remote Similarity NPD1979 Approved
0.6214 Remote Similarity NPD1978 Approved
0.6172 Remote Similarity NPD4478 Clinical (unspecified phase)
0.6131 Remote Similarity NPD2576 Suspended
0.6121 Remote Similarity NPD708 Approved
0.6118 Remote Similarity NPD2413 Phase 2
0.6107 Remote Similarity NPD4100 Approved
0.6107 Remote Similarity NPD4099 Approved
0.6102 Remote Similarity NPD1576 Approved
0.6016 Remote Similarity NPD1265 Approved
0.6016 Remote Similarity NPD1267 Approved
0.5986 Remote Similarity NPD2018 Approved
0.5986 Remote Similarity NPD2019 Approved
0.5946 Remote Similarity NPD2020 Approved
0.5942 Remote Similarity NPD5004 Approved
0.5923 Remote Similarity NPD2439 Approved
0.5902 Remote Similarity NPD4063 Clinical (unspecified phase)
0.5844 Remote Similarity NPD2966 Clinical (unspecified phase)
0.584 Remote Similarity NPD5064 Approved
0.584 Remote Similarity NPD5063 Approved
0.5806 Remote Similarity NPD4991 Discontinued
0.5804 Remote Similarity NPD4728 Approved
0.576 Remote Similarity NPD1105 Clinical (unspecified phase)
0.5738 Remote Similarity NPD445 Discontinued
0.5735 Remote Similarity NPD6729 Phase 2
0.5695 Remote Similarity NPD1999 Phase 3
0.5695 Remote Similarity NPD2000 Phase 3
0.5692 Remote Similarity NPD3466 Discontinued
0.569 Remote Similarity NPD3457 Approved
0.569 Remote Similarity NPD3456 Approved
0.569 Remote Similarity NPD3458 Approved
0.5678 Remote Similarity NPD784 Discontinued
0.5676 Remote Similarity NPD5638 Approved
0.5662 Remote Similarity NPD5442 Approved
0.5662 Remote Similarity NPD2158 Clinical (unspecified phase)
0.5656 Remote Similarity NPD1064 Approved
0.5656 Remote Similarity NPD1065 Approved
0.5646 Remote Similarity NPD1939 Approved
0.5639 Remote Similarity NPD4232 Approved
0.5615 Remote Similarity NPD430 Discontinued

Structure

External Identifiers

PubChem CID   73346583
ChEMBL   CHEMBL2442638
ZINC  

Physicochemical Properties

Molecular Weight:  271.10
ALogP:  1.1785
MLogP:  2.89
XLogP:  3.603
# Rotatable Bonds:  5
Polar Surface Area:  48.55
# H-Bond Aceptor:  2
# H-Bond Donor:  0
# Rings:  2
# Heavy Atoms:  19

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