Natural Product: NPC120203

Natural Product ID:  NPC120203
Common Name:   1-[(2E,4E,6E)-7-(2-Thienyl)-2,4,6-Heptatrienoyl]Piperidine
IUPAC Name:   (2E,4E,6E)-1-piperidin-1-yl-7-thiophen-2-ylhepta-2,4,6-trien-1-one
Synonyms:  
Molecular Formula:   C16H19NOS
Standard InCHIKey:  IOXFTHWVGPAEOG-DEVQJBAHSA-N
Standard InCHI:  InChI=1S/C16H19NOS/c18-16(17-12-6-3-7-13-17)11-5-2-1-4-9-15-10-8-14-19-15/h1-2,4-5,8-11,14H,3,6-7,12-13H2/b2-1+,9-4+,11-5+
Canonical SMILES:  O=C(N1CCCCC1)/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
NPO5469 Pseudoxandra sclerocarpa Species Annonaceae Eukaryota UNPD*
NPO15166 Cephalotaxus hainanensis Species Taxaceae Eukaryota UNPD*
NPO12539 Lissoclinum japonicum Species Didemnidae Eukaryota UNPD*
NPO13549 Otanthus maritimus Species Asteraceae Eukaryota UNPD*
NPO11151 Arnebia decumbens Species Boraginaceae Eukaryota UNPD*
NPO9734 Vincetoxicum hirundinaria Species Apocynaceae Eukaryota UNPD*
NPO14864 Clerodendrum cyrtophyllum Species Lamiaceae Eukaryota UNPD*
NPO22084 Stypandra imbricata Species Asphodelaceae Eukaryota UNPD*
NPO26712 Cladrastis kentukea Species Fabaceae Eukaryota UNPD*
NPO14989 Acanthothamnus aphyllus Species Celastraceae Eukaryota UNPD*
NPO4518.1 Saccharothrix mutabilis subsp. capreolus Subspecies Pseudonocardiaceae Bacteria UNPD*
NPO20070 Crinum stuhlmannii Species Amaryllidaceae Eukaryota UNPD*
NPO14191 Berkheya rhapontica Species Asteraceae Eukaryota UNPD*
NPO8392 Iryanthera polyneura Species Myristicaceae Eukaryota UNPD*
NPO3974 Ferula gummosa Species Apiaceae Eukaryota UNPD*
NPO12347 Pseudomonas syringae Species Pseudomonadaceae Bacteria UNPD*
NPO15066 Iridaea membranacea Species Gigartinaceae Eukaryota UNPD*
NPO1027 Scrophularia leucoclada Species Scrophulariaceae Eukaryota UNPD*
NPO12993 Polypodium vulgare Species Polypodiaceae Eukaryota UNPD*
NPO9338 Polygala aureocauda Species Polygalaceae Eukaryota UNPD*
NPO6367 Cortinarius viola Species Cortinariaceae Eukaryota UNPD*
NPO11683 Crotalaria mitchellii Species Fabaceae Eukaryota UNPD*
NPO4699 Dracaena ombet Species Asparagaceae Eukaryota UNPD*
NPO13320 Glycosmis puberula Species Rutaceae Eukaryota UNPD*
NPO7042 Myrica arborea Species Myricaceae Eukaryota UNPD*
NPO11505 Nigella aristata Species Ranunculaceae Eukaryota UNPD*
NPO4503 Bryonopsis laciniosa NA NA NA UNPD*
NPO10210 Artabotrys uncinatus Species Annonaceae Eukaryota UNPD*
NPO12121 Streptomyces naraensis Species Streptomycetaceae Bacteria UNPD*
NPO19872 Achillea magnifica Species Asteraceae Eukaryota UNPD*
NPO15548 Sinularia leptoclados Species Alcyoniidae Eukaryota UNPD*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified Ratio Ki = 0.63 24095014
NPT1167 Individual Protein Delta opioid receptor Mus musculus Ki = 8000 nM 24095014
NPT1168 Individual Protein Mu opioid receptor Mus musculus Ki = 12800 nM 24095014
NPT2 Others Unspecified Ratio Ki = 3.3 24095014
NPT1169 Individual Protein Cannabinoid CB2 receptor Mus musculus Ki = 1240 nM 24095014
NPT1170 Individual Protein Cannabinoid CB1 receptor Mus musculus Ki = 4100 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 NPC120203 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 NPC11466
0.7019 Intermediate Similarity NPC473661
0.6952 Remote Similarity NPC300455
0.6863 Remote Similarity NPC17497
0.6863 Remote Similarity NPC305602
0.6827 Remote Similarity NPC166487
0.6634 Remote Similarity NPC307163
0.6634 Remote Similarity NPC471895
0.6441 Remote Similarity NPC475013
0.6436 Remote Similarity NPC471376
0.6421 Remote Similarity NPC105991
0.6381 Remote Similarity NPC53492
0.6354 Remote Similarity NPC470796
0.6333 Remote Similarity NPC476048
0.633 Remote Similarity NPC474974
0.6271 Remote Similarity NPC190955
0.625 Remote Similarity NPC470794
0.6216 Remote Similarity NPC175376
0.6204 Remote Similarity NPC470797
0.6 Remote Similarity NPC474088
0.5982 Remote Similarity NPC256452
0.598 Remote Similarity NPC299367
0.5948 Remote Similarity NPC24122
0.5932 Remote Similarity NPC143516
0.5922 Remote Similarity NPC8981
0.5918 Remote Similarity NPC470795
0.5882 Remote Similarity NPC130898
0.5882 Remote Similarity NPC474973
0.5882 Remote Similarity NPC474804
0.5865 Remote Similarity NPC195713
0.5806 Remote Similarity NPC42477
0.5785 Remote Similarity NPC473676
0.5752 Remote Similarity NPC71140
0.575 Remote Similarity NPC471447
0.5739 Remote Similarity NPC472258
0.5701 Remote Similarity NPC472169
0.5645 Remote Similarity NPC181390
0.5625 Remote Similarity NPC206660
0.5615 Remote Similarity NPC302169

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC120203 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
0.7573 Intermediate Similarity NPD1672 Phase 2
0.7054 Intermediate Similarity NPD2242 Phase 1
0.7027 Intermediate Similarity NPD3459 Approved
0.7025 Intermediate Similarity NPD3356 Approved
0.7025 Intermediate Similarity NPD3355 Approved
0.6822 Remote Similarity NPD532 Approved
0.6752 Remote Similarity NPD2587 Approved
0.6692 Remote Similarity NPD5258 Approved
0.6692 Remote Similarity NPD5260 Approved
0.6637 Remote Similarity NPD745 Clinical (unspecified phase)
0.6607 Remote Similarity NPD793 Approved
0.6587 Remote Similarity NPD4100 Approved
0.6587 Remote Similarity NPD4099 Approved
0.6579 Remote Similarity NPD183 Approved
0.6538 Remote Similarity NPD4680 Discontinued
0.6529 Remote Similarity NPD1713 Approved
0.6525 Remote Similarity NPD1267 Approved
0.6525 Remote Similarity NPD1265 Approved
0.6466 Remote Similarity NPD2576 Suspended
0.64 Remote Similarity NPD4478 Clinical (unspecified phase)
0.626 Remote Similarity NPD9356 Discontinued
0.6207 Remote Similarity NPD1576 Approved
0.6148 Remote Similarity NPD5004 Approved
0.6142 Remote Similarity NPD2439 Approved
0.6096 Remote Similarity NPD1999 Phase 3
0.6096 Remote Similarity NPD2000 Phase 3
0.608 Remote Similarity NPD430 Discontinued
0.6066 Remote Similarity NPD5063 Approved
0.6066 Remote Similarity NPD5064 Approved
0.6053 Remote Similarity NPD4007 Approved
0.6053 Remote Similarity NPD1796 Phase 3
0.6053 Remote Similarity NPD4008 Approved
0.6053 Remote Similarity NPD784 Discontinued
0.6048 Remote Similarity NPD3907 Clinical (unspecified phase)
0.6 Remote Similarity NPD1795 Discontinued
0.5986 Remote Similarity NPD1979 Approved
0.5984 Remote Similarity NPD1105 Clinical (unspecified phase)
0.5957 Remote Similarity NPD1978 Approved
0.5952 Remote Similarity NPD474 Approved
0.5948 Remote Similarity NPD6588 Clinical (unspecified phase)
0.5909 Remote Similarity NPD4728 Approved
0.5906 Remote Similarity NPD3466 Discontinued
0.5906 Remote Similarity NPD3388 Phase 1
0.5897 Remote Similarity NPD1387 Phase 1
0.5862 Remote Similarity NPD5638 Approved
0.5846 Remote Similarity NPD4232 Approved
0.5812 Remote Similarity NPD1386 Phase 1
0.5812 Remote Similarity NPD813 Approved
0.5793 Remote Similarity NPD1971 Approved
0.5793 Remote Similarity NPD1970 Approved
0.5789 Remote Similarity NPD3456 Approved
0.5789 Remote Similarity NPD3457 Approved
0.5789 Remote Similarity NPD3458 Approved
0.5779 Remote Similarity NPD2413 Phase 2
0.5776 Remote Similarity NPD787 Suspended
0.5775 Remote Similarity NPD4127 Clinical (unspecified phase)
0.576 Remote Similarity NPD876 Approved
0.576 Remote Similarity NPD5589 Approved
0.5746 Remote Similarity NPD2158 Clinical (unspecified phase)
0.5743 Remote Similarity NPD2019 Approved
0.5743 Remote Similarity NPD2018 Approved
0.5738 Remote Similarity NPD328 Approved
0.5738 Remote Similarity NPD2520 Approved
0.5738 Remote Similarity NPD4063 Clinical (unspecified phase)
0.5738 Remote Similarity NPD327 Approved
0.5738 Remote Similarity NPD2522 Approved
0.5725 Remote Similarity NPD5702 Clinical (unspecified phase)
0.5725 Remote Similarity NPD7733 Phase 2
0.5724 Remote Similarity NPD1939 Approved
0.5714 Remote Similarity NPD2925 Approved
0.5714 Remote Similarity NPD2924 Approved
0.5714 Remote Similarity NPD2966 Clinical (unspecified phase)
0.5714 Remote Similarity NPD2980 Phase 2
0.5705 Remote Similarity NPD6193 Clinical (unspecified phase)
0.5705 Remote Similarity NPD2020 Approved
0.5703 Remote Similarity NPD483 Approved
0.5702 Remote Similarity NPD445 Discontinued
0.5692 Remote Similarity NPD5187 Clinical (unspecified phase)
0.5678 Remote Similarity NPD4803 Discontinued
0.5678 Remote Similarity NPD708 Approved
0.5669 Remote Similarity NPD3309 Approved
0.5645 Remote Similarity NPD3009 Approved
0.5645 Remote Similarity NPD2519 Approved
0.5645 Remote Similarity NPD3036 Approved
0.5645 Remote Similarity NPD3566 Approved
0.5645 Remote Similarity NPD2521 Approved
0.5645 Remote Similarity NPD3565 Approved
0.5645 Remote Similarity NPD3010 Approved
0.5645 Remote Similarity NPD2518 Approved
0.563 Remote Similarity NPD5442 Approved
0.562 Remote Similarity NPD1064 Approved
0.562 Remote Similarity NPD1065 Approved
0.5612 Remote Similarity NPD7622 Phase 2
0.561 Remote Similarity NPD3581 Discontinued
0.561 Remote Similarity NPD5278 Discontinued
0.5606 Remote Similarity NPD6408 Phase 1

Structure

External Identifiers

PubChem CID   11821786
ChEMBL   CHEMBL2442637
ZINC  

Physicochemical Properties

Molecular Weight:  273.12
ALogP:  0.4117
MLogP:  2.89
XLogP:  3.723
# 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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