Natural Product: NPC317128

Natural Product ID:  NPC317128
Common Name:   Tert-Butyl Hexadecanoate
IUPAC Name:   tert-butyl hexadecanoate
Synonyms:   Hexadecanoic Acid Tert-Butyl Ester
Molecular Formula:   C20H40O2
Standard InCHIKey:  QESUPNPIYGFLCJ-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C20H40O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(21)22-20(2,3)4/h5-18H2,1-4H3
Canonical SMILES:  CCCCCCCCCCCCCCCC(=O)OC(C)(C)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
NPO1797 Homo sapiens Species Hominidae Eukaryota PMID[25518943]
NPO1797 Homo sapiens Species Hominidae Eukaryota PMID[26839171]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT232 Individual Protein Cannabinoid CB1 receptor Homo sapiens Inhibition = 14 % 14521402
NPT1287 Individual Protein Cannabinoid CB2 receptor Homo sapiens Inhibition = 14 % 14521402
NPT1260 Individual Protein Anandamide amidohydrolase Rattus norvegicus Inhibition < 0 % 14521402
NPT4445 Individual Protein N-acylsphingosine-amidohydrolase Homo sapiens Inhibition = 23 % 14521402

  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 NPC317128 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
0.925 High Similarity NPC12156
0.8837 High Similarity NPC47363
0.8837 High Similarity NPC287231
0.881 High Similarity NPC203531
0.881 High Similarity NPC236579
0.878 High Similarity NPC28598
0.878 High Similarity NPC161097
0.8333 Intermediate Similarity NPC149299
0.8333 Intermediate Similarity NPC165533
0.8333 Intermediate Similarity NPC40597
0.8333 Intermediate Similarity NPC256163
0.8333 Intermediate Similarity NPC250028
0.8293 Intermediate Similarity NPC54980
0.8293 Intermediate Similarity NPC22903
0.8293 Intermediate Similarity NPC305660
0.8293 Intermediate Similarity NPC201622
0.8182 Intermediate Similarity NPC74845
0.814 Intermediate Similarity NPC53541
0.814 Intermediate Similarity NPC196924
0.814 Intermediate Similarity NPC216630
0.814 Intermediate Similarity NPC209970
0.814 Intermediate Similarity NPC307783
0.814 Intermediate Similarity NPC171736
0.814 Intermediate Similarity NPC149184
0.8095 Intermediate Similarity NPC80234
0.8095 Intermediate Similarity NPC223249
0.8095 Intermediate Similarity NPC219536
0.8095 Intermediate Similarity NPC31551
0.8 Intermediate Similarity NPC156630
0.7955 Intermediate Similarity NPC67462
0.7917 Intermediate Similarity NPC55678
0.7872 Intermediate Similarity NPC106872
0.7826 Intermediate Similarity NPC30195
0.7826 Intermediate Similarity NPC145045
0.7826 Intermediate Similarity NPC63182
0.7826 Intermediate Similarity NPC12438
0.7826 Intermediate Similarity NPC52700
0.7826 Intermediate Similarity NPC105329
0.7755 Intermediate Similarity NPC287811
0.7708 Intermediate Similarity NPC26253
0.7674 Intermediate Similarity NPC301585
0.7674 Intermediate Similarity NPC113928
0.7674 Intermediate Similarity NPC201844
0.7674 Intermediate Similarity NPC14227
0.7674 Intermediate Similarity NPC261080
0.7674 Intermediate Similarity NPC279026
0.7674 Intermediate Similarity NPC301696
0.7674 Intermediate Similarity NPC154186
0.766 Intermediate Similarity NPC21844
0.766 Intermediate Similarity NPC324004
0.766 Intermediate Similarity NPC326957
0.766 Intermediate Similarity NPC328497
0.766 Intermediate Similarity NPC249754
0.7619 Intermediate Similarity NPC128996
0.7609 Intermediate Similarity NPC273545
0.7609 Intermediate Similarity NPC8219
0.75 Intermediate Similarity NPC477878
0.75 Intermediate Similarity NPC324793
0.7447 Intermediate Similarity NPC308301
0.74 Intermediate Similarity NPC314084
0.7391 Intermediate Similarity NPC19305
0.7391 Intermediate Similarity NPC255837
0.7381 Intermediate Similarity NPC80396
0.7381 Intermediate Similarity NPC154642
0.7381 Intermediate Similarity NPC80641
0.7308 Intermediate Similarity NPC53463
0.7308 Intermediate Similarity NPC469937
0.7308 Intermediate Similarity NPC320588
0.7308 Intermediate Similarity NPC23155
0.7273 Intermediate Similarity NPC214610
0.7273 Intermediate Similarity NPC469924
0.7273 Intermediate Similarity NPC118968
0.7273 Intermediate Similarity NPC183424
0.7273 Intermediate Similarity NPC294085
0.7273 Intermediate Similarity NPC81263
0.7255 Intermediate Similarity NPC310746
0.7234 Intermediate Similarity NPC55023
0.72 Intermediate Similarity NPC90904
0.72 Intermediate Similarity NPC305182
0.7174 Intermediate Similarity NPC176500
0.7174 Intermediate Similarity NPC301528
0.7174 Intermediate Similarity NPC129972
0.7174 Intermediate Similarity NPC71317
0.7143 Intermediate Similarity NPC301398
0.7143 Intermediate Similarity NPC86545
0.7143 Intermediate Similarity NPC196442
0.7143 Intermediate Similarity NPC223374
0.7083 Intermediate Similarity NPC314679
0.7045 Intermediate Similarity NPC268826
0.7 Intermediate Similarity NPC304162
0.6977 Remote Similarity NPC155263
0.6964 Remote Similarity NPC226602
0.6964 Remote Similarity NPC472019
0.6964 Remote Similarity NPC470363
0.6964 Remote Similarity NPC472020
0.6957 Remote Similarity NPC163746
0.6957 Remote Similarity NPC103286
0.6905 Remote Similarity NPC57499
0.6905 Remote Similarity NPC154396
0.6905 Remote Similarity NPC286498
0.6897 Remote Similarity NPC235788
0.6875 Remote Similarity NPC469781
0.6852 Remote Similarity NPC28779
0.6852 Remote Similarity NPC128061
0.6852 Remote Similarity NPC200845
0.6852 Remote Similarity NPC10316
0.6852 Remote Similarity NPC223677
0.6842 Remote Similarity NPC472021
0.6829 Remote Similarity NPC225318
0.6829 Remote Similarity NPC16578
0.6829 Remote Similarity NPC76608
0.6829 Remote Similarity NPC149101
0.6818 Remote Similarity NPC14608
0.68 Remote Similarity NPC13105
0.68 Remote Similarity NPC216130
0.68 Remote Similarity NPC131770
0.68 Remote Similarity NPC200618
0.6792 Remote Similarity NPC72722
0.6792 Remote Similarity NPC39633
0.6792 Remote Similarity NPC309606
0.6792 Remote Similarity NPC139545
0.6744 Remote Similarity NPC155872
0.6735 Remote Similarity NPC282440
0.6731 Remote Similarity NPC262968
0.6724 Remote Similarity NPC469922
0.6724 Remote Similarity NPC469923
0.6667 Remote Similarity NPC469926
0.6667 Remote Similarity NPC286695
0.6667 Remote Similarity NPC319589
0.6667 Remote Similarity NPC322892
0.6667 Remote Similarity NPC250919
0.6667 Remote Similarity NPC87394
0.6604 Remote Similarity NPC161366
0.6596 Remote Similarity NPC325452
0.6596 Remote Similarity NPC248763
0.6591 Remote Similarity NPC134782
0.6585 Remote Similarity NPC168982
0.6552 Remote Similarity NPC45097
0.6552 Remote Similarity NPC478126
0.6552 Remote Similarity NPC143857
0.6552 Remote Similarity NPC229252
0.6545 Remote Similarity NPC228473
0.6538 Remote Similarity NPC224227
0.6522 Remote Similarity NPC94368
0.65 Remote Similarity NPC314103
0.6481 Remote Similarity NPC71761
0.6458 Remote Similarity NPC289686
0.6452 Remote Similarity NPC286842
0.6452 Remote Similarity NPC469925
0.6429 Remote Similarity NPC477201
0.6429 Remote Similarity NPC12904
0.6429 Remote Similarity NPC40965
0.6415 Remote Similarity NPC470412
0.6415 Remote Similarity NPC100096
0.6415 Remote Similarity NPC470410
0.6393 Remote Similarity NPC476330
0.6393 Remote Similarity NPC306805
0.6393 Remote Similarity NPC215987
0.6364 Remote Similarity NPC290563
0.6364 Remote Similarity NPC85813
0.6364 Remote Similarity NPC281972
0.6364 Remote Similarity NPC88966
0.6364 Remote Similarity NPC154245
0.6364 Remote Similarity NPC87564
0.6364 Remote Similarity NPC25417
0.6364 Remote Similarity NPC32467
0.6364 Remote Similarity NPC6095
0.6364 Remote Similarity NPC424
0.6364 Remote Similarity NPC289344
0.6364 Remote Similarity NPC261831
0.6346 Remote Similarity NPC223675
0.6341 Remote Similarity NPC221192
0.6341 Remote Similarity NPC196434
0.6341 Remote Similarity NPC79887
0.6341 Remote Similarity NPC153439
0.6341 Remote Similarity NPC4962
0.6341 Remote Similarity NPC42403
0.6341 Remote Similarity NPC29561
0.6341 Remote Similarity NPC222997
0.6333 Remote Similarity NPC474552
0.6333 Remote Similarity NPC54925
0.6327 Remote Similarity NPC76051
0.6304 Remote Similarity NPC316546
0.6304 Remote Similarity NPC73245
0.629 Remote Similarity NPC84562
0.629 Remote Similarity NPC315525
0.629 Remote Similarity NPC135043
0.6279 Remote Similarity NPC175342
0.6271 Remote Similarity NPC469921
0.623 Remote Similarity NPC68343
0.623 Remote Similarity NPC328089
0.619 Remote Similarity NPC41542
0.619 Remote Similarity NPC469868
0.6182 Remote Similarity NPC70387
0.6182 Remote Similarity NPC294548
0.6182 Remote Similarity NPC321062
0.6182 Remote Similarity NPC139029
0.6182 Remote Similarity NPC36061
0.6182 Remote Similarity NPC1813
0.617 Remote Similarity NPC3531

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC317128 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
0.8837 High Similarity NPD2699 Approved
0.875 High Similarity NPD3206 Approved
0.814 Intermediate Similarity NPD2270 Approved
0.7872 Intermediate Similarity NPD6125 Clinical (unspecified phase)
0.7674 Intermediate Similarity NPD9448 Phase 2
0.7674 Intermediate Similarity NPD633 Phase 3
0.7609 Intermediate Similarity NPD3199 Clinical (unspecified phase)
0.7556 Intermediate Similarity NPD387 Clinical (unspecified phase)
0.7308 Intermediate Similarity NPD3730 Approved
0.7308 Intermediate Similarity NPD3728 Approved
0.7273 Intermediate Similarity NPD9655 Approved
0.7083 Intermediate Similarity NPD634 Phase 3
0.6981 Remote Similarity NPD3729 Clinical (unspecified phase)
0.6923 Remote Similarity NPD3186 Phase 1
0.6818 Remote Similarity NPD9449 Clinical (unspecified phase)
0.6731 Remote Similarity NPD29 Approved
0.6731 Remote Similarity NPD28 Approved
0.6471 Remote Similarity NPD2266 Phase 2
0.6379 Remote Similarity NPD3198 Approved
0.6364 Remote Similarity NPD4266 Approved
0.6364 Remote Similarity NPD3196 Approved
0.6364 Remote Similarity NPD615 Clinical (unspecified phase)
0.6364 Remote Similarity NPD9447 Approved
0.6364 Remote Similarity NPD3194 Approved
0.6364 Remote Similarity NPD3195 Phase 2
0.6182 Remote Similarity NPD3172 Approved
0.617 Remote Similarity NPD9450 Approved
0.617 Remote Similarity NPD77 Approved
0.6154 Remote Similarity NPD622 Approved
0.6078 Remote Similarity NPD9430 Approved
0.6078 Remote Similarity NPD9431 Approved
0.5968 Remote Similarity NPD7909 Approved
0.5846 Remote Similarity NPD8278 Approved
0.5821 Remote Similarity NPD5777 Approved
0.5818 Remote Similarity NPD9638 Phase 2
0.5769 Remote Similarity NPD3174 Discontinued
0.5758 Remote Similarity NPD8277 Approved
0.5758 Remote Similarity NPD3725 Approved
0.5758 Remote Similarity NPD3726 Approved
0.5714 Remote Similarity NPD3197 Phase 1
0.5625 Remote Similarity NPD9513 Phase 1

Structure

External Identifiers

PubChem CID   544739
ChEMBL   CHEMBL136691
ZINC  

Physicochemical Properties

Molecular Weight:  312.30
ALogP:  -2.7154
MLogP:  3.44
XLogP:  9.191
# Rotatable Bonds:  20
Polar Surface Area:  26.3
# H-Bond Aceptor:  2
# H-Bond Donor:  0
# Rings:  0
# Heavy Atoms:  22

Download Data

Data Type Select
General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
Similar NPs/Drugs