Natural Product: NPC31121

Natural Product ID:  NPC31121
Common Name:   Montiporyne H
IUPAC Name:   2-dodec-11-en-2,4-diynoxyethanol
Synonyms:   Montiporyne H
Molecular Formula:   C14H20O2
Standard InCHIKey:  KEDZJDWXYPLFCE-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C14H20O2/c1-2-3-4-5-6-7-8-9-10-11-13-16-14-12-15/h2,15H,1,3-7,12-14H2
Canonical SMILES:  OCCOCC#CC#CCCCCCC=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
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 = 25.08 ug/ml 20000781
NPT148 Cell Line HCT-15 Homo sapiens ED50 = 24.05 ug/ml 20000781
NPT574 Cell Line XF498 Homo sapiens ED50 = 16.88 ug/ml 12662097
NPT146 Cell Line SK-OV-3 Homo sapiens ED50 = 17.94 ug/ml 12662097
NPT81 Cell Line A549 Homo sapiens ED50 = 22.73 ug/ml 9599250

  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 NPC31121 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
0.8462 Intermediate Similarity NPC213767
0.825 Intermediate Similarity NPC216416
0.7755 Intermediate Similarity NPC236872
0.7551 Intermediate Similarity NPC29234
0.75 Intermediate Similarity NPC475153
0.7447 Intermediate Similarity NPC157096
0.7447 Intermediate Similarity NPC474204
0.7333 Intermediate Similarity NPC149668
0.7273 Intermediate Similarity NPC103236
0.7273 Intermediate Similarity NPC329762
0.7273 Intermediate Similarity NPC27444
0.7234 Intermediate Similarity NPC201948
0.72 Intermediate Similarity NPC93639
0.7143 Intermediate Similarity NPC473551
0.7083 Intermediate Similarity NPC35141
0.7083 Intermediate Similarity NPC124183
0.7059 Intermediate Similarity NPC142092
0.7037 Intermediate Similarity NPC474577
0.7021 Intermediate Similarity NPC101616
0.7021 Intermediate Similarity NPC108195
0.7 Intermediate Similarity NPC301482
0.7 Intermediate Similarity NPC473768
0.6957 Remote Similarity NPC304151
0.6923 Remote Similarity NPC475723
0.6875 Remote Similarity NPC269074
0.6875 Remote Similarity NPC276825
0.68 Remote Similarity NPC85079
0.68 Remote Similarity NPC248884
0.68 Remote Similarity NPC125122
0.68 Remote Similarity NPC302310
0.68 Remote Similarity NPC153538
0.68 Remote Similarity NPC31194
0.68 Remote Similarity NPC471276
0.68 Remote Similarity NPC471275
0.68 Remote Similarity NPC471280
0.6735 Remote Similarity NPC55063
0.6735 Remote Similarity NPC180575
0.6735 Remote Similarity NPC19834
0.6727 Remote Similarity NPC121034
0.6667 Remote Similarity NPC477727
0.6667 Remote Similarity NPC471281
0.6667 Remote Similarity NPC473539
0.6667 Remote Similarity NPC474413
0.6667 Remote Similarity NPC473487
0.6667 Remote Similarity NPC72699
0.6667 Remote Similarity NPC199286
0.6538 Remote Similarity NPC197272
0.6538 Remote Similarity NPC256656
0.6538 Remote Similarity NPC224148
0.6538 Remote Similarity NPC477723
0.6538 Remote Similarity NPC294278
0.6538 Remote Similarity NPC89824
0.6538 Remote Similarity NPC165447
0.6538 Remote Similarity NPC55383
0.6538 Remote Similarity NPC9273
0.6538 Remote Similarity NPC76198
0.6538 Remote Similarity NPC170776
0.6538 Remote Similarity NPC475477
0.6538 Remote Similarity NPC129263
0.6538 Remote Similarity NPC329608
0.6538 Remote Similarity NPC471959
0.6538 Remote Similarity NPC151782
0.6491 Remote Similarity NPC473866
0.6429 Remote Similarity NPC265551
0.6429 Remote Similarity NPC212730
0.6415 Remote Similarity NPC295765
0.6415 Remote Similarity NPC473705
0.6383 Remote Similarity NPC473625
0.6346 Remote Similarity NPC249670
0.6346 Remote Similarity NPC474642
0.6346 Remote Similarity NPC473913
0.6316 Remote Similarity NPC469373
0.6304 Remote Similarity NPC306850
0.6304 Remote Similarity NPC15934
0.6296 Remote Similarity NPC187361
0.6296 Remote Similarity NPC26102
0.6296 Remote Similarity NPC284224
0.6296 Remote Similarity NPC475560
0.6296 Remote Similarity NPC34577
0.6296 Remote Similarity NPC477724
0.625 Remote Similarity NPC249801
0.625 Remote Similarity NPC46248
0.625 Remote Similarity NPC206906
0.6226 Remote Similarity NPC71053
0.6226 Remote Similarity NPC59408
0.62 Remote Similarity NPC474362
0.62 Remote Similarity NPC474202
0.6182 Remote Similarity NPC256209
0.6182 Remote Similarity NPC49059
0.6182 Remote Similarity NPC48058
0.6182 Remote Similarity NPC110732
0.6182 Remote Similarity NPC473532
0.6154 Remote Similarity NPC474445
0.614 Remote Similarity NPC44542
0.614 Remote Similarity NPC193975
0.6122 Remote Similarity NPC252978
0.6102 Remote Similarity NPC471278
0.6087 Remote Similarity NPC34873
0.6087 Remote Similarity NPC40434
0.6071 Remote Similarity NPC477725
0.6071 Remote Similarity NPC152668
0.6071 Remote Similarity NPC146551
0.6071 Remote Similarity NPC470963
0.6071 Remote Similarity NPC473721
0.6071 Remote Similarity NPC477726
0.6071 Remote Similarity NPC475353
0.6071 Remote Similarity NPC473735
0.6071 Remote Similarity NPC473910
0.6071 Remote Similarity NPC474513
0.6071 Remote Similarity NPC473725
0.6071 Remote Similarity NPC473896
0.6071 Remote Similarity NPC471239
0.6038 Remote Similarity NPC328784
0.6038 Remote Similarity NPC291437
0.6 Remote Similarity NPC325929
0.6 Remote Similarity NPC66460
0.6 Remote Similarity NPC271282
0.6 Remote Similarity NPC61177
0.5965 Remote Similarity NPC470964
0.5965 Remote Similarity NPC470967
0.5965 Remote Similarity NPC473847
0.5965 Remote Similarity NPC470968
0.5965 Remote Similarity NPC475384
0.5965 Remote Similarity NPC471960
0.5965 Remote Similarity NPC161838
0.5965 Remote Similarity NPC470969
0.5965 Remote Similarity NPC311648
0.5965 Remote Similarity NPC470966
0.5965 Remote Similarity NPC477661
0.5932 Remote Similarity NPC222852
0.5918 Remote Similarity NPC144829
0.5902 Remote Similarity NPC29697
0.5893 Remote Similarity NPC269615
0.5882 Remote Similarity NPC76976
0.587 Remote Similarity NPC174396
0.5862 Remote Similarity NPC472445
0.5862 Remote Similarity NPC594
0.5862 Remote Similarity NPC470970
0.5862 Remote Similarity NPC48968
0.5854 Remote Similarity NPC223195
0.5854 Remote Similarity NPC238135
0.5849 Remote Similarity NPC477778
0.5833 Remote Similarity NPC469694
0.5833 Remote Similarity NPC81896
0.5833 Remote Similarity NPC321919
0.5818 Remote Similarity NPC106531
0.5806 Remote Similarity NPC475221
0.5806 Remote Similarity NPC476658
0.5789 Remote Similarity NPC227135
0.5789 Remote Similarity NPC474644
0.5769 Remote Similarity NPC8597
0.5763 Remote Similarity NPC152438
0.5763 Remote Similarity NPC41180
0.575 Remote Similarity NPC230452
0.575 Remote Similarity NPC329496
0.5745 Remote Similarity NPC197039
0.5714 Remote Similarity NPC176215
0.5714 Remote Similarity NPC477781
0.5714 Remote Similarity NPC476655
0.5714 Remote Similarity NPC476657
0.5714 Remote Similarity NPC296436
0.5714 Remote Similarity NPC476654
0.5714 Remote Similarity NPC477780
0.5692 Remote Similarity NPC477980
0.569 Remote Similarity NPC474643
0.569 Remote Similarity NPC473865
0.5686 Remote Similarity NPC62014
0.5667 Remote Similarity NPC473652
0.5652 Remote Similarity NPC79544
0.5652 Remote Similarity NPC81052
0.5645 Remote Similarity NPC277570
0.5636 Remote Similarity NPC470411
0.5625 Remote Similarity NPC103213
0.5625 Remote Similarity NPC255042
0.5625 Remote Similarity NPC476659
0.5625 Remote Similarity NPC476656
0.5625 Remote Similarity NPC29091
0.5625 Remote Similarity NPC182840
0.5625 Remote Similarity NPC83965
0.5614 Remote Similarity NPC300121

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC31121 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
0.5763 Remote Similarity NPD585 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   11031387
ChEMBL   CHEMBL452668
ZINC  

Physicochemical Properties

Molecular Weight:  220.15
ALogP:  0.7627
MLogP:  2.78
XLogP:  3.781
# Rotatable Bonds:  9
Polar Surface Area:  29.46
# H-Bond Aceptor:  2
# H-Bond Donor:  1
# Rings:  0
# Heavy Atoms:  16

Download Data

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