Natural Product: NPC301482

Natural Product ID:  NPC301482
Common Name:   Methylmontiporate B
IUPAC Name:   methyl 2-tetradec-13-en-2,4-diynoxyacetate
Synonyms:   Methylmontiporate B
Molecular Formula:   C17H24O3
Standard InCHIKey:  MJRGTFRAEXMYHE-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C17H24O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20-16-17(18)19-2/h3H,1,4-10,15-16H2,2H3
Canonical SMILES:  C=CCCCCCCCC#CC#CCOCC(=O)OC
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
NPT574 Cell Line XF498 Homo sapiens ED50 > 30 ug/ml 15921421
NPT147 Cell Line SK-MEL-2 Homo sapiens ED50 > 30 ug/ml 12608854
NPT148 Cell Line HCT-15 Homo sapiens ED50 > 30 ug/ml 21183257
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 NPC301482 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 NPC473551
0.9348 High Similarity NPC474204
0.9184 High Similarity NPC236872
0.7826 Intermediate Similarity NPC474205
0.7826 Intermediate Similarity NPC225963
0.7455 Intermediate Similarity NPC269615
0.7347 Intermediate Similarity NPC144829
0.7258 Intermediate Similarity NPC477982
0.717 Intermediate Similarity NPC207815
0.717 Intermediate Similarity NPC477778
0.7119 Intermediate Similarity NPC329424
0.7091 Intermediate Similarity NPC106531
0.7091 Intermediate Similarity NPC161366
0.7069 Intermediate Similarity NPC471279
0.7069 Intermediate Similarity NPC471277
0.7031 Intermediate Similarity NPC477980
0.7 Intermediate Similarity NPC31121
0.6964 Remote Similarity NPC477780
0.6964 Remote Similarity NPC477781
0.6949 Remote Similarity NPC469373
0.6833 Remote Similarity NPC474267
0.678 Remote Similarity NPC265551
0.678 Remote Similarity NPC212730
0.6724 Remote Similarity NPC474672
0.6721 Remote Similarity NPC299730
0.6721 Remote Similarity NPC471278
0.6716 Remote Similarity NPC477983
0.6716 Remote Similarity NPC477981
0.6613 Remote Similarity NPC271282
0.6613 Remote Similarity NPC66460
0.6613 Remote Similarity NPC325929
0.6571 Remote Similarity NPC470899
0.6508 Remote Similarity NPC29697
0.65 Remote Similarity NPC44542
0.6441 Remote Similarity NPC146551
0.6441 Remote Similarity NPC28779
0.6441 Remote Similarity NPC474513
0.6441 Remote Similarity NPC470963
0.6441 Remote Similarity NPC10316
0.6441 Remote Similarity NPC200845
0.6441 Remote Similarity NPC128061
0.6441 Remote Similarity NPC223677
0.6441 Remote Similarity NPC474913
0.6379 Remote Similarity NPC71761
0.6364 Remote Similarity NPC216130
0.6333 Remote Similarity NPC311648
0.6333 Remote Similarity NPC470964
0.6327 Remote Similarity NPC216416
0.629 Remote Similarity NPC222852
0.6275 Remote Similarity NPC123357
0.625 Remote Similarity NPC54925
0.623 Remote Similarity NPC472445
0.623 Remote Similarity NPC594
0.623 Remote Similarity NPC48968
0.6207 Remote Similarity NPC18357
0.6207 Remote Similarity NPC473705
0.62 Remote Similarity NPC226511
0.6182 Remote Similarity NPC197467
0.6167 Remote Similarity NPC477984
0.6167 Remote Similarity NPC152668
0.6154 Remote Similarity NPC476658
0.614 Remote Similarity NPC142103
0.6122 Remote Similarity NPC213767
0.6119 Remote Similarity NPC225272
0.6111 Remote Similarity NPC267514
0.6111 Remote Similarity NPC108195
0.6111 Remote Similarity NPC145755
0.6102 Remote Similarity NPC139545
0.6102 Remote Similarity NPC39633
0.6102 Remote Similarity NPC309606
0.6066 Remote Similarity NPC179764
0.6066 Remote Similarity NPC96663
0.6066 Remote Similarity NPC187777
0.6061 Remote Similarity NPC476657
0.6061 Remote Similarity NPC476654
0.6061 Remote Similarity NPC476655
0.6042 Remote Similarity NPC140229
0.6038 Remote Similarity NPC187922
0.6038 Remote Similarity NPC57923
0.6038 Remote Similarity NPC149668
0.6034 Remote Similarity NPC470412
0.6034 Remote Similarity NPC470410
0.6 Remote Similarity NPC47946
0.6 Remote Similarity NPC269074
0.6 Remote Similarity NPC26600
0.6 Remote Similarity NPC137538
0.597 Remote Similarity NPC476659
0.597 Remote Similarity NPC476656
0.5968 Remote Similarity NPC474577
0.5968 Remote Similarity NPC193975
0.5965 Remote Similarity NPC85079
0.5965 Remote Similarity NPC31194
0.5965 Remote Similarity NPC163345
0.5965 Remote Similarity NPC248884
0.5965 Remote Similarity NPC475153
0.5938 Remote Similarity NPC229252
0.5938 Remote Similarity NPC477424
0.5938 Remote Similarity NPC143857
0.5938 Remote Similarity NPC81896
0.5938 Remote Similarity NPC26223
0.5938 Remote Similarity NPC321919
0.5938 Remote Similarity NPC45097
0.5932 Remote Similarity NPC142092
0.5932 Remote Similarity NPC310746
0.5902 Remote Similarity NPC52264
0.5902 Remote Similarity NPC54766
0.5902 Remote Similarity NPC228473
0.5902 Remote Similarity NPC45626
0.5902 Remote Similarity NPC274290
0.5902 Remote Similarity NPC473863
0.5893 Remote Similarity NPC55063
0.5893 Remote Similarity NPC19834
0.5882 Remote Similarity NPC127091
0.5882 Remote Similarity NPC473829
0.5882 Remote Similarity NPC475443
0.5882 Remote Similarity NPC330426
0.5882 Remote Similarity NPC104537
0.5882 Remote Similarity NPC148192
0.5882 Remote Similarity NPC22101
0.5882 Remote Similarity NPC271921
0.5873 Remote Similarity NPC329819
0.5862 Remote Similarity NPC59051
0.5862 Remote Similarity NPC289388
0.5862 Remote Similarity NPC72699
0.5862 Remote Similarity NPC224227
0.5862 Remote Similarity NPC473487
0.5846 Remote Similarity NPC328776
0.5846 Remote Similarity NPC475984
0.5846 Remote Similarity NPC320305
0.5833 Remote Similarity NPC284224
0.5806 Remote Similarity NPC327388
0.5797 Remote Similarity NPC209327
0.5797 Remote Similarity NPC473559
0.5797 Remote Similarity NPC475760
0.5797 Remote Similarity NPC48218
0.5797 Remote Similarity NPC273508
0.5797 Remote Similarity NPC141481
0.5797 Remote Similarity NPC324981
0.5789 Remote Similarity NPC471958
0.5781 Remote Similarity NPC22897
0.5781 Remote Similarity NPC159650
0.5763 Remote Similarity NPC244452
0.5763 Remote Similarity NPC29234
0.5763 Remote Similarity NPC470411
0.5763 Remote Similarity NPC287811
0.5763 Remote Similarity NPC93639
0.5763 Remote Similarity NPC284212
0.5763 Remote Similarity NPC28205
0.5763 Remote Similarity NPC151782
0.5763 Remote Similarity NPC262968
0.5758 Remote Similarity NPC210303
0.5758 Remote Similarity NPC44343
0.5758 Remote Similarity NPC470965
0.5758 Remote Similarity NPC179087
0.5753 Remote Similarity NPC477421
0.5753 Remote Similarity NPC81052
0.5741 Remote Similarity NPC287397
0.5741 Remote Similarity NPC67920
0.5741 Remote Similarity NPC298710
0.5738 Remote Similarity NPC48058
0.5714 Remote Similarity NPC323597
0.5714 Remote Similarity NPC239754
0.5714 Remote Similarity NPC473772
0.5714 Remote Similarity NPC211752
0.5714 Remote Similarity NPC323498
0.5714 Remote Similarity NPC474362
0.5714 Remote Similarity NPC201948
0.5714 Remote Similarity NPC130618
0.5714 Remote Similarity NPC276825
0.5714 Remote Similarity NPC63354
0.5714 Remote Similarity NPC474202
0.5714 Remote Similarity NPC225929
0.5714 Remote Similarity NPC172042
0.569 Remote Similarity NPC135698
0.569 Remote Similarity NPC98284
0.569 Remote Similarity NPC471276
0.569 Remote Similarity NPC125122
0.569 Remote Similarity NPC223675
0.569 Remote Similarity NPC471280
0.569 Remote Similarity NPC302310
0.569 Remote Similarity NPC250919
0.569 Remote Similarity NPC153538
0.569 Remote Similarity NPC471275
0.5686 Remote Similarity NPC128996
0.5672 Remote Similarity NPC34883
0.5672 Remote Similarity NPC226066
0.5672 Remote Similarity NPC470320
0.5672 Remote Similarity NPC328089
0.5672 Remote Similarity NPC308457
0.5672 Remote Similarity NPC148233
0.5672 Remote Similarity NPC469723
0.5672 Remote Similarity NPC226592
0.5672 Remote Similarity NPC25747
0.5672 Remote Similarity NPC68343
0.5667 Remote Similarity NPC170167
0.5667 Remote Similarity NPC129458
0.5667 Remote Similarity NPC92114
0.566 Remote Similarity NPC27444
0.566 Remote Similarity NPC103236
0.566 Remote Similarity NPC48930

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC301482 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
0.6667 Remote Similarity NPD6109 Phase 1
0.6415 Remote Similarity NPD6096 Approved
0.6415 Remote Similarity NPD6097 Approved
0.6364 Remote Similarity NPD5343 Approved
0.5909 Remote Similarity NPD3197 Phase 1
0.5763 Remote Similarity NPD29 Approved
0.5763 Remote Similarity NPD28 Approved
0.5763 Remote Similarity NPD6927 Phase 3
0.5714 Remote Similarity NPD3174 Discontinued
0.5714 Remote Similarity NPD39 Approved
0.5672 Remote Similarity NPD5325 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   10880374
ChEMBL   CHEMBL465631
ZINC  

Physicochemical Properties

Molecular Weight:  276.17
ALogP:  0.4332
MLogP:  3
XLogP:  5.331
# Rotatable Bonds:  12
Polar Surface Area:  35.53
# H-Bond Aceptor:  3
# H-Bond Donor:  0
# Rings:  0
# Heavy Atoms:  20

Download Data

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