Natural Product: NPC474204

Natural Product ID:  NPC474204
Common Name:   Montiporic Aicd C
IUPAC Name:   sodium;2-dodec-11-en-2,4-diynoxyacetate
Synonyms:   Montiporic aicd C
Molecular Formula:   C14H18O3.Na
Standard InCHIKey:  GDVWGFWOHWPHTF-UHFFFAOYSA-M
Standard InCHI:  InChI=1S/C14H18O3.Na/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-14(15)16;/h2H,1,3-7,12-13H2,(H,15,16);/q;+1/p-1
Canonical SMILES:  C=CCCCCCC#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
NPT148 Cell Line HCT-15 Homo sapiens ED50 > 30 ug/ml 18278869
NPT574 Cell Line XF498 Homo sapiens ED50 > 30 ug/ml 15679321
NPT147 Cell Line SK-MEL-2 Homo sapiens ED50 > 30 ug/ml 1336040
NPT81 Cell Line A549 Homo sapiens ED50 > 30 ug/ml DrugMatrix in vitro pharmacology data
NPT146 Cell Line SK-OV-3 Homo sapiens ED50 > 30 ug/ml DrugMatrix in vitro pharmacology data

  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 NPC474204 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
0.9556 High Similarity NPC473551
0.9348 High Similarity NPC301482
0.8958 High Similarity NPC236872
0.7556 Intermediate Similarity NPC474205
0.7556 Intermediate Similarity NPC225963
0.7447 Intermediate Similarity NPC31121
0.7083 Intermediate Similarity NPC144829
0.6923 Remote Similarity NPC477778
0.6909 Remote Similarity NPC269615
0.6852 Remote Similarity NPC106531
0.6774 Remote Similarity NPC477982
0.6727 Remote Similarity NPC477781
0.6727 Remote Similarity NPC477780
0.661 Remote Similarity NPC329424
0.6604 Remote Similarity NPC207815
0.6562 Remote Similarity NPC477980
0.6552 Remote Similarity NPC265551
0.6552 Remote Similarity NPC212730
0.6552 Remote Similarity NPC471277
0.6552 Remote Similarity NPC471279
0.6545 Remote Similarity NPC161366
0.6522 Remote Similarity NPC213767
0.6441 Remote Similarity NPC469373
0.6383 Remote Similarity NPC216416
0.6333 Remote Similarity NPC474267
0.6327 Remote Similarity NPC123357
0.6271 Remote Similarity NPC44542
0.6269 Remote Similarity NPC477981
0.6269 Remote Similarity NPC477983
0.625 Remote Similarity NPC226511
0.623 Remote Similarity NPC471278
0.623 Remote Similarity NPC299730
0.6207 Remote Similarity NPC146551
0.6207 Remote Similarity NPC152668
0.6207 Remote Similarity NPC474672
0.6207 Remote Similarity NPC474513
0.6207 Remote Similarity NPC470963
0.6207 Remote Similarity NPC474913
0.6143 Remote Similarity NPC470899
0.614 Remote Similarity NPC71761
0.6129 Remote Similarity NPC66460
0.6129 Remote Similarity NPC271282
0.6129 Remote Similarity NPC325929
0.6111 Remote Similarity NPC216130
0.6102 Remote Similarity NPC311648
0.6102 Remote Similarity NPC470964
0.6087 Remote Similarity NPC140229
0.6078 Remote Similarity NPC57923
0.6078 Remote Similarity NPC187922
0.6066 Remote Similarity NPC222852
0.6038 Remote Similarity NPC26600
0.6038 Remote Similarity NPC47946
0.6032 Remote Similarity NPC29697
0.6 Remote Similarity NPC472445
0.6 Remote Similarity NPC594
0.6 Remote Similarity NPC163345
0.6 Remote Similarity NPC48968
0.5965 Remote Similarity NPC18357
0.5932 Remote Similarity NPC10316
0.5932 Remote Similarity NPC223677
0.5932 Remote Similarity NPC200845
0.5932 Remote Similarity NPC28779
0.5932 Remote Similarity NPC128061
0.5926 Remote Similarity NPC197467
0.5893 Remote Similarity NPC473487
0.5893 Remote Similarity NPC142103
0.5893 Remote Similarity NPC289388
0.5789 Remote Similarity NPC244452
0.5789 Remote Similarity NPC470411
0.5789 Remote Similarity NPC29234
0.5789 Remote Similarity NPC28205
0.5781 Remote Similarity NPC54925
0.5769 Remote Similarity NPC149668
0.5763 Remote Similarity NPC137538
0.5745 Remote Similarity NPC63354
0.5741 Remote Similarity NPC474362
0.5741 Remote Similarity NPC474202
0.5741 Remote Similarity NPC172042
0.5735 Remote Similarity NPC130618
0.5714 Remote Similarity NPC321919
0.5714 Remote Similarity NPC477424
0.5714 Remote Similarity NPC250919
0.5714 Remote Similarity NPC475153
0.5714 Remote Similarity NPC26223
0.5714 Remote Similarity NPC81896
0.5714 Remote Similarity NPC135698
0.5692 Remote Similarity NPC476658
0.569 Remote Similarity NPC170167
0.569 Remote Similarity NPC129458
0.569 Remote Similarity NPC473705
0.569 Remote Similarity NPC142092
0.5686 Remote Similarity NPC329762
0.5686 Remote Similarity NPC48930
0.5686 Remote Similarity NPC103236
0.5686 Remote Similarity NPC27444
0.5672 Remote Similarity NPC225272
0.5667 Remote Similarity NPC274290
0.5667 Remote Similarity NPC45626
0.5667 Remote Similarity NPC54766
0.5667 Remote Similarity NPC473863
0.5667 Remote Similarity NPC477984
0.5667 Remote Similarity NPC52264
0.5636 Remote Similarity NPC35141
0.5636 Remote Similarity NPC157096
0.5636 Remote Similarity NPC124183
0.5636 Remote Similarity NPC42304
0.5625 Remote Similarity NPC475984
0.5614 Remote Similarity NPC236338
0.5606 Remote Similarity NPC476654
0.5606 Remote Similarity NPC476657
0.5606 Remote Similarity NPC476655

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC474204 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
0.6441 Remote Similarity NPD6109 Phase 1
0.6154 Remote Similarity NPD6097 Approved
0.6154 Remote Similarity NPD6096 Approved
0.6111 Remote Similarity NPD5343 Approved

Structure

External Identifiers

PubChem CID   21776204
ChEMBL   CHEMBL463466
ZINC  

Physicochemical Properties

Molecular Weight:  233.12
ALogP:  0.0804
MLogP:  2.67
XLogP:  3.391
# Rotatable Bonds:  9
Polar Surface Area:  49.36
# H-Bond Aceptor:  3
# H-Bond Donor:  0
# Rings:  0
# Heavy Atoms:  17

Download Data

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