Natural Product: NPC106531

Natural Product ID:  NPC106531
Common Name:   (2E,4E,8E,10E)-Heptadecatetraen-6-Yn-1-Yl Acetate
IUPAC Name:   [(2E,4E,8E,10E)-heptadeca-2,4,8,10-tetraen-6-ynyl] acetate
Synonyms:  
Molecular Formula:   C19H26O2
Standard InCHIKey:  MAZDUSRZUTVBOS-SPONOCFTSA-N
Standard InCHI:  InChI=1S/C19H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19(2)20/h8-11,14-17H,3-7,18H2,1-2H3/b9-8+,11-10+,15-14+,17-16+
Canonical SMILES:  CCCCCC/C=C/C=C/C#C/C=C/C=C/COC(=O)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
NPO16425 Bupleurum longiradiatum Species Apiaceae Eukaryota PMID[19994846]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT116 Cell Line HL-60 Homo sapiens IC50 = 11000 nM 26642768

  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 NPC106531 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
0.96 High Similarity NPC269615
0.8727 High Similarity NPC222852
0.8679 High Similarity NPC474913
0.8571 High Similarity NPC299730
0.8364 Intermediate Similarity NPC471279
0.8364 Intermediate Similarity NPC265551
0.8364 Intermediate Similarity NPC212730
0.8364 Intermediate Similarity NPC44542
0.8364 Intermediate Similarity NPC471277
0.82 Intermediate Similarity NPC197467
0.8125 Intermediate Similarity NPC57923
0.807 Intermediate Similarity NPC474267
0.8 Intermediate Similarity NPC26600
0.8 Intermediate Similarity NPC47946
0.7931 Intermediate Similarity NPC471278
0.7818 Intermediate Similarity NPC478120
0.7742 Intermediate Similarity NPC225272
0.7719 Intermediate Similarity NPC472445
0.7679 Intermediate Similarity NPC478117
0.7667 Intermediate Similarity NPC179087
0.7667 Intermediate Similarity NPC210303
0.7667 Intermediate Similarity NPC44343
0.7586 Intermediate Similarity NPC469373
0.7547 Intermediate Similarity NPC135698
0.7547 Intermediate Similarity NPC207815
0.7544 Intermediate Similarity NPC96663
0.7541 Intermediate Similarity NPC226066
0.75 Intermediate Similarity NPC128280
0.7407 Intermediate Similarity NPC236338
0.7321 Intermediate Similarity NPC477780
0.7321 Intermediate Similarity NPC477781
0.7321 Intermediate Similarity NPC61177
0.7308 Intermediate Similarity NPC270706
0.7241 Intermediate Similarity NPC245002
0.7213 Intermediate Similarity NPC271282
0.7213 Intermediate Similarity NPC325929
0.7213 Intermediate Similarity NPC66460
0.717 Intermediate Similarity NPC180575
0.7167 Intermediate Similarity NPC478095
0.7167 Intermediate Similarity NPC22897
0.7167 Intermediate Similarity NPC159650
0.7143 Intermediate Similarity NPC133904
0.7143 Intermediate Similarity NPC182794
0.7119 Intermediate Similarity NPC294938
0.7119 Intermediate Similarity NPC129150
0.7115 Intermediate Similarity NPC12907
0.7097 Intermediate Similarity NPC29697
0.7091 Intermediate Similarity NPC301482
0.7091 Intermediate Similarity NPC15789
0.7069 Intermediate Similarity NPC474513
0.7069 Intermediate Similarity NPC470963
0.7069 Intermediate Similarity NPC146551
0.7069 Intermediate Similarity NPC152668
0.7049 Intermediate Similarity NPC477424
0.7049 Intermediate Similarity NPC26223
0.7031 Intermediate Similarity NPC146811
0.7031 Intermediate Similarity NPC191233
0.7 Intermediate Similarity NPC223679
0.7 Intermediate Similarity NPC254095
0.7 Intermediate Similarity NPC123357
0.7 Intermediate Similarity NPC478096
0.6984 Remote Similarity NPC34883
0.6964 Remote Similarity NPC59408
0.6964 Remote Similarity NPC71053
0.6949 Remote Similarity NPC470964
0.6949 Remote Similarity NPC311648
0.6949 Remote Similarity NPC86948
0.6939 Remote Similarity NPC226511
0.6935 Remote Similarity NPC26810
0.6909 Remote Similarity NPC473551
0.6909 Remote Similarity NPC15912
0.6897 Remote Similarity NPC151761
0.6897 Remote Similarity NPC159535
0.6885 Remote Similarity NPC286189
0.6885 Remote Similarity NPC82465
0.6875 Remote Similarity NPC220766
0.6866 Remote Similarity NPC476037
0.6866 Remote Similarity NPC476012
0.6852 Remote Similarity NPC474204
0.6842 Remote Similarity NPC142092
0.6833 Remote Similarity NPC474869
0.6833 Remote Similarity NPC594
0.6833 Remote Similarity NPC293437
0.6833 Remote Similarity NPC135863
0.6833 Remote Similarity NPC249850
0.6833 Remote Similarity NPC48968
0.6825 Remote Similarity NPC474729
0.6825 Remote Similarity NPC474723
0.6825 Remote Similarity NPC217940
0.6825 Remote Similarity NPC155849
0.6818 Remote Similarity NPC474823
0.6786 Remote Similarity NPC275316
0.6786 Remote Similarity NPC27264
0.678 Remote Similarity NPC223677
0.678 Remote Similarity NPC474672
0.678 Remote Similarity NPC28779
0.678 Remote Similarity NPC200845
0.678 Remote Similarity NPC128061
0.678 Remote Similarity NPC228473
0.678 Remote Similarity NPC10316
0.6774 Remote Similarity NPC19241
0.6774 Remote Similarity NPC328311
0.6774 Remote Similarity NPC327112
0.6731 Remote Similarity NPC206906
0.6731 Remote Similarity NPC187922
0.6724 Remote Similarity NPC71761
0.6724 Remote Similarity NPC284224
0.6721 Remote Similarity NPC21946
0.6721 Remote Similarity NPC474084
0.6719 Remote Similarity NPC308457
0.6719 Remote Similarity NPC477457
0.6719 Remote Similarity NPC25747
0.6719 Remote Similarity NPC148233
0.6719 Remote Similarity NPC477456
0.6719 Remote Similarity NPC329698
0.6716 Remote Similarity NPC470693
0.6716 Remote Similarity NPC475004
0.6667 Remote Similarity NPC148056
0.6667 Remote Similarity NPC329890
0.6667 Remote Similarity NPC269074
0.6667 Remote Similarity NPC472808
0.6667 Remote Similarity NPC55376
0.6667 Remote Similarity NPC276825
0.6667 Remote Similarity NPC21998
0.6667 Remote Similarity NPC324224
0.6667 Remote Similarity NPC329914
0.6667 Remote Similarity NPC221763
0.6667 Remote Similarity NPC297608
0.6618 Remote Similarity NPC473361
0.6618 Remote Similarity NPC329904
0.6615 Remote Similarity NPC471556
0.6613 Remote Similarity NPC329249
0.661 Remote Similarity NPC151923
0.661 Remote Similarity NPC110732
0.661 Remote Similarity NPC9611
0.6607 Remote Similarity NPC31194
0.6607 Remote Similarity NPC163345
0.6607 Remote Similarity NPC302310
0.6607 Remote Similarity NPC248884
0.6607 Remote Similarity NPC85079
0.6607 Remote Similarity NPC153538
0.6571 Remote Similarity NPC470686
0.6571 Remote Similarity NPC92558
0.6567 Remote Similarity NPC475760
0.6567 Remote Similarity NPC218477
0.6562 Remote Similarity NPC473737
0.6557 Remote Similarity NPC225929
0.6557 Remote Similarity NPC223804
0.6557 Remote Similarity NPC193975
0.6552 Remote Similarity NPC151919
0.6552 Remote Similarity NPC236872
0.6545 Remote Similarity NPC35141
0.6545 Remote Similarity NPC124183
0.6522 Remote Similarity NPC316185
0.6522 Remote Similarity NPC186531
0.6522 Remote Similarity NPC293114
0.6515 Remote Similarity NPC124586
0.6515 Remote Similarity NPC248125
0.6515 Remote Similarity NPC284447
0.6508 Remote Similarity NPC79756
0.6491 Remote Similarity NPC289388
0.6491 Remote Similarity NPC291437
0.6491 Remote Similarity NPC72699
0.6491 Remote Similarity NPC328784
0.6479 Remote Similarity NPC260396
0.6479 Remote Similarity NPC228978
0.6479 Remote Similarity NPC477421
0.6471 Remote Similarity NPC151481
0.6471 Remote Similarity NPC232812
0.6462 Remote Similarity NPC470320
0.6462 Remote Similarity NPC476658
0.6458 Remote Similarity NPC63354
0.6441 Remote Similarity NPC39633
0.6441 Remote Similarity NPC139545
0.6441 Remote Similarity NPC309606
0.6441 Remote Similarity NPC34577
0.6429 Remote Similarity NPC284006
0.6429 Remote Similarity NPC90490
0.6418 Remote Similarity NPC478097
0.6418 Remote Similarity NPC472266
0.6418 Remote Similarity NPC194871
0.6418 Remote Similarity NPC478100
0.6415 Remote Similarity NPC208936
0.6415 Remote Similarity NPC304151
0.6406 Remote Similarity NPC475984
0.6406 Remote Similarity NPC151648
0.6406 Remote Similarity NPC113293
0.6393 Remote Similarity NPC327388
0.6393 Remote Similarity NPC150717
0.6389 Remote Similarity NPC4509
0.6389 Remote Similarity NPC188860
0.6379 Remote Similarity NPC93639
0.6379 Remote Similarity NPC151782
0.6379 Remote Similarity NPC244452
0.6377 Remote Similarity NPC64234
0.6377 Remote Similarity NPC37929
0.6377 Remote Similarity NPC59558
0.6377 Remote Similarity NPC477429
0.6377 Remote Similarity NPC323677
0.6364 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 NPC106531 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
0.7593 Intermediate Similarity NPD6927 Phase 3
0.7541 Intermediate Similarity NPD5325 Clinical (unspecified phase)
0.7115 Intermediate Similarity NPD6097 Approved
0.7115 Intermediate Similarity NPD6096 Approved
0.7037 Intermediate Similarity NPD5343 Approved
0.6909 Remote Similarity NPD4220 Pre-registration
0.6774 Remote Similarity NPD4246 Clinical (unspecified phase)
0.6615 Remote Similarity NPD2685 Clinical (unspecified phase)
0.6479 Remote Similarity NPD8039 Approved
0.6364 Remote Similarity NPD39 Approved
0.6364 Remote Similarity NPD3174 Discontinued
0.6154 Remote Similarity NPD4193 Approved
0.6154 Remote Similarity NPD4192 Approved
0.6154 Remote Similarity NPD4191 Approved
0.6154 Remote Similarity NPD4194 Approved
0.6102 Remote Similarity NPD29 Approved
0.6102 Remote Similarity NPD28 Approved
0.6071 Remote Similarity NPD4222 Approved
0.6034 Remote Similarity NPD3173 Approved
0.6 Remote Similarity NPD5326 Phase 3
0.5942 Remote Similarity NPD4247 Clinical (unspecified phase)
0.5938 Remote Similarity NPD6109 Phase 1
0.5932 Remote Similarity NPD2268 Discontinued
0.5902 Remote Similarity NPD3172 Approved
0.5897 Remote Similarity NPD5209 Approved
0.5806 Remote Similarity NPD3196 Approved
0.5806 Remote Similarity NPD3194 Approved
0.5806 Remote Similarity NPD3195 Phase 2
0.5806 Remote Similarity NPD4266 Approved
0.5769 Remote Similarity NPD9115 Approved
0.5625 Remote Similarity NPD4219 Approved

Structure

External Identifiers

PubChem CID   44613434
ChEMBL   CHEMBL1092510
ZINC  

Physicochemical Properties

Molecular Weight:  286.19
ALogP:  1.5469
MLogP:  3.33
XLogP:  6.862
# Rotatable Bonds:  12
Polar Surface Area:  26.3
# H-Bond Aceptor:  2
# H-Bond Donor:  0
# Rings:  0
# Heavy Atoms:  21

Download Data

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