Natural Product: NPC223195

Natural Product ID:  NPC223195
Common Name:   Dodeca-2,4-Diyn-1-Ol
IUPAC Name:   dodeca-2,4-diyn-1-ol
Synonyms:  
Molecular Formula:   C12H18O
Standard InCHIKey:  PNIYCBRYTYWDGO-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C12H18O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-7,12H2,1H3
Canonical SMILES:  CCCCCCCC#CC#CCO
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
NPT146 Cell Line SK-OV-3 Homo sapiens ED50 = 4.63 ug/ml 24405813
NPT81 Cell Line A549 Homo sapiens ED50 = 5.48 ug/ml 22731892
NPT147 Cell Line SK-MEL-2 Homo sapiens ED50 = 4.45 ug/ml 19721071
NPT574 Cell Line XF498 Homo sapiens ED50 = 5.59 ug/ml 18986198
NPT148 Cell Line HCT-15 Homo sapiens ED50 = 5.9 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 NPC223195 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
0.7419 Intermediate Similarity NPC225783
0.7419 Intermediate Similarity NPC236797
0.7419 Intermediate Similarity NPC163556
0.7419 Intermediate Similarity NPC112242
0.7419 Intermediate Similarity NPC147096
0.7419 Intermediate Similarity NPC185041
0.7419 Intermediate Similarity NPC24506
0.7188 Intermediate Similarity NPC126915
0.7188 Intermediate Similarity NPC122962
0.7143 Intermediate Similarity NPC216416
0.697 Remote Similarity NPC139131
0.697 Remote Similarity NPC66124
0.697 Remote Similarity NPC181516
0.697 Remote Similarity NPC319034
0.697 Remote Similarity NPC72324
0.697 Remote Similarity NPC205141
0.697 Remote Similarity NPC291158
0.697 Remote Similarity NPC185538
0.697 Remote Similarity NPC272998
0.697 Remote Similarity NPC1748
0.697 Remote Similarity NPC193062
0.6857 Remote Similarity NPC213767
0.6842 Remote Similarity NPC474361
0.6774 Remote Similarity NPC159845
0.6774 Remote Similarity NPC279895
0.6757 Remote Similarity NPC471282
0.6667 Remote Similarity NPC267243
0.6571 Remote Similarity NPC97967
0.6562 Remote Similarity NPC110884
0.6471 Remote Similarity NPC152759
0.6471 Remote Similarity NPC12231
0.6389 Remote Similarity NPC474914
0.6389 Remote Similarity NPC474392
0.6341 Remote Similarity NPC108195
0.6341 Remote Similarity NPC215358
0.6341 Remote Similarity NPC62014
0.6333 Remote Similarity NPC275462
0.6333 Remote Similarity NPC232554
0.6286 Remote Similarity NPC283682
0.625 Remote Similarity NPC149668
0.625 Remote Similarity NPC144829
0.6216 Remote Similarity NPC177022
0.6216 Remote Similarity NPC74352
0.6207 Remote Similarity NPC52403
0.6207 Remote Similarity NPC39977
0.6207 Remote Similarity NPC47161
0.619 Remote Similarity NPC473914
0.619 Remote Similarity NPC201948
0.619 Remote Similarity NPC269074
0.6129 Remote Similarity NPC560
0.6071 Remote Similarity NPC294703
0.6053 Remote Similarity NPC197039
0.6047 Remote Similarity NPC19834
0.6047 Remote Similarity NPC55063
0.6047 Remote Similarity NPC8597
0.6 Remote Similarity NPC245688
0.5952 Remote Similarity NPC474413
0.5952 Remote Similarity NPC473539
0.5926 Remote Similarity NPC34153
0.5926 Remote Similarity NPC311000
0.5897 Remote Similarity NPC225963
0.5897 Remote Similarity NPC221022
0.5897 Remote Similarity NPC474205
0.5862 Remote Similarity NPC299484
0.5862 Remote Similarity NPC110344
0.5862 Remote Similarity NPC88839
0.5854 Remote Similarity NPC31121
0.5854 Remote Similarity NPC304151
0.5814 Remote Similarity NPC276825
0.5806 Remote Similarity NPC213764
0.5778 Remote Similarity NPC304162
0.5778 Remote Similarity NPC248884
0.5778 Remote Similarity NPC85079
0.5778 Remote Similarity NPC31194
0.5769 Remote Similarity NPC227986
0.5769 Remote Similarity NPC273385
0.5769 Remote Similarity NPC64370
0.5769 Remote Similarity NPC136996
0.5769 Remote Similarity NPC302327
0.5769 Remote Similarity NPC82648
0.5769 Remote Similarity NPC278711
0.5758 Remote Similarity NPC52362
0.5758 Remote Similarity NPC238135
0.575 Remote Similarity NPC329762
0.575 Remote Similarity NPC27444
0.575 Remote Similarity NPC152008
0.575 Remote Similarity NPC103236
0.5714 Remote Similarity NPC262505
0.5714 Remote Similarity NPC163707
0.5714 Remote Similarity NPC261991
0.5714 Remote Similarity NPC179831
0.5714 Remote Similarity NPC49151
0.5714 Remote Similarity NPC272426
0.5714 Remote Similarity NPC254713
0.5682 Remote Similarity NPC180575
0.5652 Remote Similarity NPC474642
0.5652 Remote Similarity NPC249670
0.5652 Remote Similarity NPC473913
0.5652 Remote Similarity NPC72699
0.561 Remote Similarity NPC103286
0.561 Remote Similarity NPC163746

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC223195 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
0.697 Remote Similarity NPD2272 Approved
0.697 Remote Similarity NPD5383 Approved
0.5926 Remote Similarity NPD8223 Approved
0.575 Remote Similarity NPD7536 Approved
0.5714 Remote Similarity NPD1461 Approved
0.5714 Remote Similarity NPD8224 Approved
0.5714 Remote Similarity NPD907 Approved
0.5714 Remote Similarity NPD908 Approved

Structure

External Identifiers

PubChem CID   11816199
ChEMBL   CHEMBL451481
ZINC  

Physicochemical Properties

Molecular Weight:  178.14
ALogP:  -0.5942
MLogP:  2.67
XLogP:  4.337
# Rotatable Bonds:  7
Polar Surface Area:  20.23
# H-Bond Aceptor:  1
# H-Bond Donor:  1
# Rings:  0
# Heavy Atoms:  13

Download Data

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