Natural Product: NPC473551

Natural Product ID:  NPC473551
Common Name:   Sodium;2-Tetradec-13-En-2,4-Diynoxyacetate
IUPAC Name:   sodium;2-tetradec-13-en-2,4-diynoxyacetate
Synonyms:  
Molecular Formula:   C16H22O3.Na
Standard InCHIKey:  QRIFBEDVDRIGRY-UHFFFAOYSA-M
Standard InCHI:  InChI=1S/C16H22O3.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-15-16(17)18;/h2H,1,3-9,14-15H2,(H,17,18);/q;+1/p-1
Canonical SMILES:  C=CCCCCCCCC#CC#CCOCC(=O)[O-].[Na+]
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
NPO33414 montipora sp. Species Acroporidae Eukaryota PMID[11520227]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT147 Cell Line SK-MEL-2 Homo sapiens ED50 = 4.68 ug/ml 24405813
NPT146 Cell Line SK-OV-3 Homo sapiens ED50 = 4.88 ug/ml 24405813
NPT574 Cell Line XF498 Homo sapiens ED50 = 4.96 ug/ml 22731892
NPT148 Cell Line HCT-15 Homo sapiens ED50 = 4.47 ug/ml 19721071
NPT81 Cell Line A549 Homo sapiens ED50 = 6.26 ug/ml 23099099

  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 NPC473551 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
0.9783 High Similarity NPC301482
0.9556 High Similarity NPC474204
0.9375 High Similarity NPC236872
0.7609 Intermediate Similarity NPC474205
0.7609 Intermediate Similarity NPC225963
0.7273 Intermediate Similarity NPC269615
0.7143 Intermediate Similarity NPC31121
0.7143 Intermediate Similarity NPC144829
0.7097 Intermediate Similarity NPC477982
0.6981 Remote Similarity NPC477778
0.6981 Remote Similarity NPC207815
0.6949 Remote Similarity NPC329424
0.6909 Remote Similarity NPC161366
0.6909 Remote Similarity NPC106531
0.6897 Remote Similarity NPC471279
0.6897 Remote Similarity NPC471277
0.6875 Remote Similarity NPC477980
0.6786 Remote Similarity NPC477781
0.6786 Remote Similarity NPC477780
0.678 Remote Similarity NPC469373
0.6667 Remote Similarity NPC474267
0.661 Remote Similarity NPC212730
0.661 Remote Similarity NPC265551
0.6567 Remote Similarity NPC477981
0.6567 Remote Similarity NPC477983
0.6557 Remote Similarity NPC471278
0.6557 Remote Similarity NPC299730
0.6552 Remote Similarity NPC146551
0.6552 Remote Similarity NPC474513
0.6552 Remote Similarity NPC474672
0.6552 Remote Similarity NPC470963
0.6491 Remote Similarity NPC71761
0.6458 Remote Similarity NPC216416
0.6452 Remote Similarity NPC66460
0.6452 Remote Similarity NPC271282
0.6452 Remote Similarity NPC325929
0.6441 Remote Similarity NPC311648
0.6441 Remote Similarity NPC470964
0.6429 Remote Similarity NPC470899
0.6349 Remote Similarity NPC29697
0.6333 Remote Similarity NPC48968
0.6333 Remote Similarity NPC594
0.6333 Remote Similarity NPC44542
0.6316 Remote Similarity NPC18357
0.6271 Remote Similarity NPC223677
0.6271 Remote Similarity NPC474913
0.6271 Remote Similarity NPC200845
0.6271 Remote Similarity NPC152668
0.6271 Remote Similarity NPC10316
0.6271 Remote Similarity NPC128061
0.6271 Remote Similarity NPC28779
0.625 Remote Similarity NPC213767
0.6182 Remote Similarity NPC216130
0.6154 Remote Similarity NPC149668
0.6129 Remote Similarity NPC222852
0.6094 Remote Similarity NPC54925
0.6078 Remote Similarity NPC123357
0.6071 Remote Similarity NPC475153
0.6066 Remote Similarity NPC472445
0.6034 Remote Similarity NPC473705
0.6 Remote Similarity NPC197467
0.6 Remote Similarity NPC477984
0.6 Remote Similarity NPC476658
0.6 Remote Similarity NPC45626
0.6 Remote Similarity NPC54766
0.6 Remote Similarity NPC226511
0.597 Remote Similarity NPC225272
0.5965 Remote Similarity NPC142103
0.5938 Remote Similarity NPC475984
0.5932 Remote Similarity NPC139545
0.5932 Remote Similarity NPC309606
0.5932 Remote Similarity NPC39633
0.5926 Remote Similarity NPC108195
0.5926 Remote Similarity NPC267514
0.5926 Remote Similarity NPC145755
0.5909 Remote Similarity NPC476655
0.5909 Remote Similarity NPC476657
0.5909 Remote Similarity NPC476654
0.5902 Remote Similarity NPC96663
0.5902 Remote Similarity NPC187777
0.5902 Remote Similarity NPC179764
0.5893 Remote Similarity NPC471958
0.5862 Remote Similarity NPC470410
0.5862 Remote Similarity NPC470412
0.5849 Remote Similarity NPC57923
0.5849 Remote Similarity NPC187922
0.5846 Remote Similarity NPC470965
0.5833 Remote Similarity NPC81052
0.5833 Remote Similarity NPC137538
0.5833 Remote Similarity NPC48058
0.5833 Remote Similarity NPC140229
0.5821 Remote Similarity NPC476656
0.5821 Remote Similarity NPC476659
0.5818 Remote Similarity NPC269074
0.5818 Remote Similarity NPC26600
0.5818 Remote Similarity NPC47946
0.5806 Remote Similarity NPC474577
0.5806 Remote Similarity NPC193975
0.5789 Remote Similarity NPC125122
0.5789 Remote Similarity NPC471280
0.5789 Remote Similarity NPC85079
0.5789 Remote Similarity NPC248884
0.5789 Remote Similarity NPC31194
0.5789 Remote Similarity NPC163345
0.5789 Remote Similarity NPC471275
0.5789 Remote Similarity NPC471276
0.5781 Remote Similarity NPC321919
0.5781 Remote Similarity NPC45097
0.5781 Remote Similarity NPC81896
0.5781 Remote Similarity NPC26223
0.5781 Remote Similarity NPC229252
0.5781 Remote Similarity NPC477424
0.5781 Remote Similarity NPC143857
0.5769 Remote Similarity NPC329762
0.5769 Remote Similarity NPC48930
0.5769 Remote Similarity NPC27444
0.5769 Remote Similarity NPC103236
0.5763 Remote Similarity NPC310746
0.5763 Remote Similarity NPC129458
0.5763 Remote Similarity NPC142092
0.5738 Remote Similarity NPC473863
0.5738 Remote Similarity NPC52264
0.5738 Remote Similarity NPC471239
0.5738 Remote Similarity NPC228473
0.5738 Remote Similarity NPC274290
0.5735 Remote Similarity NPC475443
0.5735 Remote Similarity NPC271921
0.5735 Remote Similarity NPC148192
0.5735 Remote Similarity NPC127091
0.5735 Remote Similarity NPC473829
0.5735 Remote Similarity NPC330426
0.5735 Remote Similarity NPC22101
0.5735 Remote Similarity NPC104537
0.5714 Remote Similarity NPC157096
0.5714 Remote Similarity NPC55063
0.5714 Remote Similarity NPC35141
0.5714 Remote Similarity NPC329819
0.5714 Remote Similarity NPC124183
0.5714 Remote Similarity NPC19834
0.5692 Remote Similarity NPC328776
0.5692 Remote Similarity NPC320305
0.569 Remote Similarity NPC473487
0.569 Remote Similarity NPC289388
0.569 Remote Similarity NPC477727
0.569 Remote Similarity NPC72699
0.569 Remote Similarity NPC199286
0.569 Remote Similarity NPC471281
0.569 Remote Similarity NPC59051
0.569 Remote Similarity NPC224227
0.5667 Remote Similarity NPC10081
0.5667 Remote Similarity NPC475723
0.5667 Remote Similarity NPC284224
0.5667 Remote Similarity NPC225066
0.5652 Remote Similarity NPC209327
0.5652 Remote Similarity NPC473559
0.5652 Remote Similarity NPC141481
0.5652 Remote Similarity NPC475760
0.5652 Remote Similarity NPC273508
0.5652 Remote Similarity NPC48218
0.5652 Remote Similarity NPC324981
0.5645 Remote Similarity NPC327388
0.5636 Remote Similarity NPC101616
0.5625 Remote Similarity NPC159650
0.5625 Remote Similarity NPC22897
0.5616 Remote Similarity NPC477421
0.5614 Remote Similarity NPC180534
0.5606 Remote Similarity NPC44343
0.5606 Remote Similarity NPC210303
0.5606 Remote Similarity NPC179087
0.56 Remote Similarity NPC469495

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC473551 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
0.65 Remote Similarity NPD6109 Phase 1
0.6226 Remote Similarity NPD6097 Approved
0.6226 Remote Similarity NPD6096 Approved
0.6182 Remote Similarity NPD5343 Approved
0.5758 Remote Similarity NPD3197 Phase 1
0.5614 Remote Similarity NPD622 Approved

Structure

External Identifiers

PubChem CID   44567170
ChEMBL   CHEMBL445430
ZINC  

Physicochemical Properties

Molecular Weight:  261.15
ALogP:  -0.4956
MLogP:  2.89
XLogP:  4.529
# Rotatable Bonds:  11
Polar Surface Area:  49.36
# H-Bond Aceptor:  3
# H-Bond Donor:  0
# Rings:  0
# Heavy Atoms:  19

Download Data

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