Natural Product: NPC250028

Natural Product ID:  NPC250028
Common Name:   Ethyl Dodecanoate
IUPAC Name:   ethyl dodecanoate
Synonyms:  
Molecular Formula:   C14H28O2
Standard InCHIKey:  MMXKVMNBHPAILY-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C14H28O2/c1-3-5-6-7-8-9-10-11-12-13-14(15)16-4-2/h3-13H2,1-2H3
Canonical SMILES:  CCCCCCCCCCCC(=O)OCC
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
NPO24758 Angelica dahurica Species Apiaceae Eukaryota HerDing*
NPO4843 Gossampiniflos NA NA NA TCMSP*
NPO25653 Spatholobus suberectus Species Fabaceae Eukaryota TCMSP*
NPO29603 Saussureae involucratae herba NA NA NA TCMSP*
NPO13103 Radix angelicae biseratae Species Lymnaeidae Eukaryota TCMSP*
NPO13879 Humulus lupulus Species Cannabaceae Eukaryota TM-MC*
NPO24758 Angelica dahurica Species Apiaceae Eukaryota TCMID*
NPO20553 Zingiber officinale Species Zingiberaceae Eukaryota TCMID*
NPO18950 Cephalotaxus fortunei Species Taxaceae Eukaryota TCMID*
NPO17024 Vitis vinifera Species Vitaceae Eukaryota PMID[25518943]
NPO1797 Homo sapiens Species Hominidae Eukaryota Faeces PMID[21386183]
NPO1797 Homo sapiens Species Hominidae Eukaryota saliva PMID[24421258]
NPO24758 Angelica dahurica Species Apiaceae Eukaryota TCM_Taiwan*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT106 Individual Protein Peroxisome proliferator-activated receptor delta Homo sapiens Potency 21872.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 43641.2 nM PubChem BioAssay data set

  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 NPC250028 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
1.0 High Similarity NPC256163
1.0 High Similarity NPC149299
1.0 High Similarity NPC40597
0.9737 High Similarity NPC53541
0.973 High Similarity NPC80234
0.973 High Similarity NPC223249
0.9487 High Similarity NPC203531
0.9487 High Similarity NPC236579
0.9474 High Similarity NPC165533
0.9459 High Similarity NPC22903
0.9459 High Similarity NPC54980
0.9459 High Similarity NPC201622
0.9459 High Similarity NPC305660
0.9211 High Similarity NPC31551
0.9211 High Similarity NPC219536
0.9024 High Similarity NPC287231
0.9024 High Similarity NPC47363
0.8974 High Similarity NPC12156
0.8974 High Similarity NPC161097
0.8974 High Similarity NPC28598
0.8919 High Similarity NPC80396
0.8919 High Similarity NPC154642
0.8919 High Similarity NPC80641
0.881 High Similarity NPC145045
0.881 High Similarity NPC52700
0.881 High Similarity NPC105329
0.881 High Similarity NPC63182
0.8649 High Similarity NPC196442
0.8649 High Similarity NPC301398
0.8649 High Similarity NPC223374
0.8649 High Similarity NPC156630
0.8649 High Similarity NPC86545
0.8605 High Similarity NPC326957
0.8571 High Similarity NPC273545
0.8378 Intermediate Similarity NPC286498
0.8378 Intermediate Similarity NPC154396
0.8372 Intermediate Similarity NPC30195
0.8372 Intermediate Similarity NPC12438
0.8333 Intermediate Similarity NPC317128
0.825 Intermediate Similarity NPC154186
0.825 Intermediate Similarity NPC113928
0.825 Intermediate Similarity NPC14227
0.825 Intermediate Similarity NPC81263
0.825 Intermediate Similarity NPC279026
0.825 Intermediate Similarity NPC301696
0.825 Intermediate Similarity NPC301585
0.825 Intermediate Similarity NPC201844
0.825 Intermediate Similarity NPC261080
0.8222 Intermediate Similarity NPC26253
0.8205 Intermediate Similarity NPC128996
0.8108 Intermediate Similarity NPC286695
0.8108 Intermediate Similarity NPC322892
0.8095 Intermediate Similarity NPC176500
0.8043 Intermediate Similarity NPC55678
0.8043 Intermediate Similarity NPC305182
0.8 Intermediate Similarity NPC106872
0.7895 Intermediate Similarity NPC57499
0.7872 Intermediate Similarity NPC287811
0.7872 Intermediate Similarity NPC314084
0.7857 Intermediate Similarity NPC196924
0.7857 Intermediate Similarity NPC216630
0.7857 Intermediate Similarity NPC209970
0.7857 Intermediate Similarity NPC171736
0.7857 Intermediate Similarity NPC149184
0.7857 Intermediate Similarity NPC307783
0.7838 Intermediate Similarity NPC12904
0.7838 Intermediate Similarity NPC40965
0.7826 Intermediate Similarity NPC250919
0.7805 Intermediate Similarity NPC183424
0.7805 Intermediate Similarity NPC118968
0.7805 Intermediate Similarity NPC214610
0.7805 Intermediate Similarity NPC294085
0.7778 Intermediate Similarity NPC324004
0.7778 Intermediate Similarity NPC249754
0.7778 Intermediate Similarity NPC328497
0.775 Intermediate Similarity NPC14608
0.7708 Intermediate Similarity NPC310746
0.7692 Intermediate Similarity NPC155872
0.7692 Intermediate Similarity NPC289344
0.7674 Intermediate Similarity NPC67462
0.7609 Intermediate Similarity NPC216130
0.7609 Intermediate Similarity NPC200618
0.7609 Intermediate Similarity NPC131770
0.7561 Intermediate Similarity NPC268826
0.7556 Intermediate Similarity NPC282440
0.7556 Intermediate Similarity NPC308301
0.75 Intermediate Similarity NPC255837
0.75 Intermediate Similarity NPC19305
0.75 Intermediate Similarity NPC155263
0.75 Intermediate Similarity NPC74845
0.7447 Intermediate Similarity NPC304162
0.74 Intermediate Similarity NPC23155
0.74 Intermediate Similarity NPC320588
0.74 Intermediate Similarity NPC469937
0.74 Intermediate Similarity NPC53463
0.7381 Intermediate Similarity NPC94368
0.7333 Intermediate Similarity NPC8219
0.7333 Intermediate Similarity NPC55023
0.7292 Intermediate Similarity NPC90904
0.7255 Intermediate Similarity NPC223677
0.7255 Intermediate Similarity NPC28779
0.7255 Intermediate Similarity NPC128061
0.7255 Intermediate Similarity NPC200845
0.7255 Intermediate Similarity NPC10316
0.72 Intermediate Similarity NPC71761
0.7179 Intermediate Similarity NPC147054
0.7174 Intermediate Similarity NPC172042
0.7174 Intermediate Similarity NPC314679
0.7143 Intermediate Similarity NPC316546
0.7111 Intermediate Similarity NPC76051
0.7073 Intermediate Similarity NPC134782
0.7045 Intermediate Similarity NPC103286
0.7045 Intermediate Similarity NPC163746
0.7021 Intermediate Similarity NPC21844
0.7 Intermediate Similarity NPC161366
0.6957 Remote Similarity NPC469781
0.6923 Remote Similarity NPC261991
0.6923 Remote Similarity NPC49151
0.6923 Remote Similarity NPC179831
0.6923 Remote Similarity NPC262505
0.6923 Remote Similarity NPC254713
0.6889 Remote Similarity NPC129972
0.6889 Remote Similarity NPC301528
0.6889 Remote Similarity NPC71317
0.6875 Remote Similarity NPC68577
0.6875 Remote Similarity NPC324793
0.6875 Remote Similarity NPC13105
0.6875 Remote Similarity NPC477878
0.6863 Remote Similarity NPC309606
0.6863 Remote Similarity NPC139545
0.6863 Remote Similarity NPC39633
0.6829 Remote Similarity NPC317203
0.68 Remote Similarity NPC100096
0.6757 Remote Similarity NPC248233
0.6757 Remote Similarity NPC143211
0.675 Remote Similarity NPC175342
0.675 Remote Similarity NPC168714
0.675 Remote Similarity NPC41007
0.675 Remote Similarity NPC178643
0.675 Remote Similarity NPC99700
0.675 Remote Similarity NPC35371
0.6744 Remote Similarity NPC73245
0.6735 Remote Similarity NPC163345
0.6735 Remote Similarity NPC223675
0.6731 Remote Similarity NPC319589
0.6727 Remote Similarity NPC17935
0.6727 Remote Similarity NPC470363
0.6667 Remote Similarity NPC301919
0.6667 Remote Similarity NPC321699
0.6667 Remote Similarity NPC248763
0.6667 Remote Similarity NPC168982
0.6667 Remote Similarity NPC325452
0.6607 Remote Similarity NPC45097
0.6607 Remote Similarity NPC143857
0.6607 Remote Similarity NPC229252
0.6604 Remote Similarity NPC228473
0.66 Remote Similarity NPC224227
0.6585 Remote Similarity NPC49615
0.6531 Remote Similarity NPC180534
0.6522 Remote Similarity NPC289686
0.6491 Remote Similarity NPC306750
0.6486 Remote Similarity NPC166804
0.6471 Remote Similarity NPC470410
0.6471 Remote Similarity NPC262968
0.6471 Remote Similarity NPC470412
0.6458 Remote Similarity NPC166287
0.6429 Remote Similarity NPC226602
0.6429 Remote Similarity NPC472020
0.6429 Remote Similarity NPC472019
0.641 Remote Similarity NPC29561
0.641 Remote Similarity NPC221192
0.641 Remote Similarity NPC42403
0.641 Remote Similarity NPC153439
0.641 Remote Similarity NPC127696
0.641 Remote Similarity NPC222997
0.641 Remote Similarity NPC196434
0.641 Remote Similarity NPC79887
0.641 Remote Similarity NPC4962
0.64 Remote Similarity NPC207815
0.6379 Remote Similarity NPC54925
0.6379 Remote Similarity NPC235788
0.6346 Remote Similarity NPC281245
0.6341 Remote Similarity NPC18224
0.6341 Remote Similarity NPC108238
0.6341 Remote Similarity NPC328710
0.6316 Remote Similarity NPC472021
0.6275 Remote Similarity NPC50457
0.6275 Remote Similarity NPC142103
0.6271 Remote Similarity NPC328089
0.6271 Remote Similarity NPC68343
0.6271 Remote Similarity NPC314103
0.625 Remote Similarity NPC312547
0.625 Remote Similarity NPC21374
0.6226 Remote Similarity NPC1813
0.6226 Remote Similarity NPC139029
0.6226 Remote Similarity NPC72722
0.6226 Remote Similarity NPC36061
0.6226 Remote Similarity NPC294548
0.6222 Remote Similarity NPC3531
0.6222 Remote Similarity NPC225963

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC250028 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
0.9024 High Similarity NPD2699 Approved
0.8462 Intermediate Similarity NPD3206 Approved
0.825 Intermediate Similarity NPD9448 Phase 2
0.825 Intermediate Similarity NPD633 Phase 3
0.8 Intermediate Similarity NPD6125 Clinical (unspecified phase)
0.7857 Intermediate Similarity NPD2270 Approved
0.7805 Intermediate Similarity NPD9655 Approved
0.7674 Intermediate Similarity NPD387 Clinical (unspecified phase)
0.74 Intermediate Similarity NPD3728 Approved
0.74 Intermediate Similarity NPD3730 Approved
0.7333 Intermediate Similarity NPD3199 Clinical (unspecified phase)
0.7174 Intermediate Similarity NPD634 Phase 3
0.6905 Remote Similarity NPD9449 Clinical (unspecified phase)
0.6875 Remote Similarity NPD2266 Phase 2
0.6731 Remote Similarity NPD3729 Clinical (unspecified phase)
0.6585 Remote Similarity NPD900 Approved
0.6531 Remote Similarity NPD622 Approved
0.6471 Remote Similarity NPD29 Approved
0.6471 Remote Similarity NPD28 Approved
0.6458 Remote Similarity NPD9430 Approved
0.6458 Remote Similarity NPD9431 Approved
0.6429 Remote Similarity NPD9447 Approved
0.6346 Remote Similarity NPD3186 Phase 1
0.6226 Remote Similarity NPD3172 Approved
0.6222 Remote Similarity NPD9450 Approved
0.6222 Remote Similarity NPD77 Approved
0.614 Remote Similarity NPD3198 Approved
0.6111 Remote Similarity NPD3196 Approved
0.6111 Remote Similarity NPD4266 Approved
0.6111 Remote Similarity NPD3195 Phase 2
0.6111 Remote Similarity NPD3194 Approved
0.6111 Remote Similarity NPD615 Clinical (unspecified phase)
0.6098 Remote Similarity NPD907 Approved
0.6098 Remote Similarity NPD908 Approved
0.6098 Remote Similarity NPD1461 Approved
0.6 Remote Similarity NPD9513 Phase 1
0.5926 Remote Similarity NPD630 Approved
0.5926 Remote Similarity NPD631 Approved
0.5909 Remote Similarity NPD370 Phase 3
0.5882 Remote Similarity NPD5343 Approved
0.5873 Remote Similarity NPD8278 Approved
0.5849 Remote Similarity NPD9638 Phase 2
0.58 Remote Similarity NPD3174 Discontinued
0.5781 Remote Similarity NPD8277 Approved
0.5781 Remote Similarity NPD3725 Approved
0.5781 Remote Similarity NPD3726 Approved
0.5745 Remote Similarity NPD7536 Approved
0.5738 Remote Similarity NPD7909 Approved
0.5738 Remote Similarity NPD3197 Phase 1
0.5645 Remote Similarity NPD9496 Clinical (unspecified phase)
0.5641 Remote Similarity NPD8989 Approved
0.5625 Remote Similarity NPD229 Approved
0.561 Remote Similarity NPD62 Approved
0.5606 Remote Similarity NPD2256 Clinical (unspecified phase)
0.5606 Remote Similarity NPD5777 Approved

Structure

External Identifiers

PubChem CID   7800
ChEMBL   CHEMBL3187842
ZINC  

Physicochemical Properties

Molecular Weight:  228.21
ALogP:  -2.2443
MLogP:  2.78
XLogP:  6.038
# Rotatable Bonds:  14
Polar Surface Area:  26.3
# H-Bond Aceptor:  2
# H-Bond Donor:  0
# Rings:  0
# Heavy Atoms:  16

Download Data

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