Natural Product: NPC474577

Natural Product ID:  NPC474577
Common Name:   (3S,8S)-Heptadeca-1-En-9,10-Epoxy-4,6-Diyne-3,8-Diol
IUPAC Name:   (1R,6S)-1-(3-heptyloxiran-2-yl)oct-7-en-2,4-diyne-1,6-diol
Synonyms:  
Molecular Formula:   C17H24O3
Standard InCHIKey:  UJQVRPFUQYYCTH-NJINODPHSA-N
Standard InCHI:  InChI=1S/C17H24O3/c1-3-5-6-7-8-13-16-17(20-16)15(19)12-10-9-11-14(18)4-2/h4,14-19H,2-3,5-8,13H2,1H3/t14-,15+,16?,17?/m0/s1
Canonical SMILES:  CCCCCCCC1OC1[C@@H](C#CC#C[C@H](C=C)O)O
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
NPO15462 Angelica sinensis Species Apiaceae Eukaryota roots Purchased from Kiu Shun Trading Ltd., Vancouver, Canada 2000 PMID[16643021]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT1785 Individual Protein Serotonin 7 (5-HT7) receptor Homo sapiens Inhibition = 36 % 26317881

  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 NPC474577 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
0.8113 Intermediate Similarity NPC8597
0.7759 Intermediate Similarity NPC256209
0.7759 Intermediate Similarity NPC49059
0.7414 Intermediate Similarity NPC142092
0.7407 Intermediate Similarity NPC62014
0.7344 Intermediate Similarity NPC29697
0.7333 Intermediate Similarity NPC477725
0.7333 Intermediate Similarity NPC477726
0.7273 Intermediate Similarity NPC201948
0.7241 Intermediate Similarity NPC129263
0.7241 Intermediate Similarity NPC151782
0.7241 Intermediate Similarity NPC93639
0.7213 Intermediate Similarity NPC475384
0.7213 Intermediate Similarity NPC161838
0.7213 Intermediate Similarity NPC471960
0.7213 Intermediate Similarity NPC470966
0.7213 Intermediate Similarity NPC477661
0.7213 Intermediate Similarity NPC470967
0.7213 Intermediate Similarity NPC470968
0.7213 Intermediate Similarity NPC470969
0.7213 Intermediate Similarity NPC473847
0.7188 Intermediate Similarity NPC66460
0.7188 Intermediate Similarity NPC271282
0.7188 Intermediate Similarity NPC325929
0.7167 Intermediate Similarity NPC110732
0.7097 Intermediate Similarity NPC470970
0.7069 Intermediate Similarity NPC72699
0.7049 Intermediate Similarity NPC473910
0.7049 Intermediate Similarity NPC473725
0.7049 Intermediate Similarity NPC473721
0.7049 Intermediate Similarity NPC475353
0.7049 Intermediate Similarity NPC473735
0.7049 Intermediate Similarity NPC473896
0.7037 Intermediate Similarity NPC249801
0.7037 Intermediate Similarity NPC31121
0.7037 Intermediate Similarity NPC46248
0.7 Intermediate Similarity NPC187361
0.7 Intermediate Similarity NPC26102
0.7 Intermediate Similarity NPC477724
0.7 Intermediate Similarity NPC34577
0.697 Remote Similarity NPC475221
0.6949 Remote Similarity NPC29234
0.6897 Remote Similarity NPC153538
0.6897 Remote Similarity NPC31194
0.6897 Remote Similarity NPC248884
0.6897 Remote Similarity NPC85079
0.6897 Remote Similarity NPC475153
0.6885 Remote Similarity NPC473532
0.6857 Remote Similarity NPC129630
0.6842 Remote Similarity NPC55063
0.6842 Remote Similarity NPC19834
0.6833 Remote Similarity NPC295765
0.6806 Remote Similarity NPC477422
0.6806 Remote Similarity NPC24590
0.6792 Remote Similarity NPC306850
0.6769 Remote Similarity NPC258788
0.6721 Remote Similarity NPC475560
0.6721 Remote Similarity NPC474496
0.6716 Remote Similarity NPC226592
0.6667 Remote Similarity NPC59408
0.6667 Remote Similarity NPC127091
0.6667 Remote Similarity NPC71053
0.6667 Remote Similarity NPC475984
0.6667 Remote Similarity NPC148192
0.6667 Remote Similarity NPC271921
0.6667 Remote Similarity NPC330426
0.6667 Remote Similarity NPC22101
0.6667 Remote Similarity NPC104537
0.6618 Remote Similarity NPC250836
0.6615 Remote Similarity NPC473866
0.6613 Remote Similarity NPC289979
0.661 Remote Similarity NPC471275
0.661 Remote Similarity NPC125122
0.661 Remote Similarity NPC302310
0.661 Remote Similarity NPC471276
0.661 Remote Similarity NPC471280
0.6575 Remote Similarity NPC190859
0.6575 Remote Similarity NPC471525
0.6571 Remote Similarity NPC324981
0.6571 Remote Similarity NPC48218
0.6571 Remote Similarity NPC141481
0.6571 Remote Similarity NPC473559
0.6567 Remote Similarity NPC470965
0.6567 Remote Similarity NPC277570
0.6562 Remote Similarity NPC121034
0.6562 Remote Similarity NPC193975
0.6557 Remote Similarity NPC473705
0.6552 Remote Similarity NPC124183
0.6552 Remote Similarity NPC35141
0.6552 Remote Similarity NPC157096
0.6533 Remote Similarity NPC476703
0.6522 Remote Similarity NPC83965
0.6508 Remote Similarity NPC227135
0.65 Remote Similarity NPC249670
0.65 Remote Similarity NPC291437
0.65 Remote Similarity NPC199286
0.65 Remote Similarity NPC471281
0.65 Remote Similarity NPC328784
0.65 Remote Similarity NPC474642
0.65 Remote Similarity NPC477727
0.65 Remote Similarity NPC473913
0.6491 Remote Similarity NPC101616
0.6491 Remote Similarity NPC108195
0.6491 Remote Similarity NPC474413
0.6491 Remote Similarity NPC473539
0.6479 Remote Similarity NPC239373
0.6479 Remote Similarity NPC329989
0.6471 Remote Similarity NPC470320
0.6462 Remote Similarity NPC469373
0.6438 Remote Similarity NPC476709
0.6438 Remote Similarity NPC470435
0.6429 Remote Similarity NPC473752
0.6429 Remote Similarity NPC25298
0.6429 Remote Similarity NPC161612
0.6429 Remote Similarity NPC475443
0.6429 Remote Similarity NPC33583
0.6429 Remote Similarity NPC473829
0.6429 Remote Similarity NPC259299
0.6418 Remote Similarity NPC328776
0.6418 Remote Similarity NPC320305
0.64 Remote Similarity NPC170148
0.6393 Remote Similarity NPC165447
0.6393 Remote Similarity NPC224148
0.6393 Remote Similarity NPC76198
0.6393 Remote Similarity NPC9273
0.6393 Remote Similarity NPC471959
0.6393 Remote Similarity NPC329608
0.6393 Remote Similarity NPC294278
0.6393 Remote Similarity NPC55383
0.6393 Remote Similarity NPC475477
0.6393 Remote Similarity NPC477723
0.6393 Remote Similarity NPC197272
0.6393 Remote Similarity NPC474495
0.6393 Remote Similarity NPC473672
0.6393 Remote Similarity NPC170776
0.6393 Remote Similarity NPC256656
0.6393 Remote Similarity NPC89824
0.6389 Remote Similarity NPC476660
0.6379 Remote Similarity NPC269074
0.6379 Remote Similarity NPC76976
0.6377 Remote Similarity NPC476654
0.6377 Remote Similarity NPC473722
0.6377 Remote Similarity NPC476657
0.6377 Remote Similarity NPC476655
0.6364 Remote Similarity NPC474267
0.6351 Remote Similarity NPC472174
0.6338 Remote Similarity NPC305698
0.6316 Remote Similarity NPC252978
0.6308 Remote Similarity NPC44542
0.6308 Remote Similarity NPC52012
0.6308 Remote Similarity NPC472445
0.6308 Remote Similarity NPC265551
0.6308 Remote Similarity NPC212730
0.6296 Remote Similarity NPC197039
0.629 Remote Similarity NPC236872
0.6286 Remote Similarity NPC476659
0.6286 Remote Similarity NPC476656
0.6269 Remote Similarity NPC469694
0.6269 Remote Similarity NPC81896
0.6269 Remote Similarity NPC321919
0.6269 Remote Similarity NPC471278
0.6267 Remote Similarity NPC81052
0.625 Remote Similarity NPC130618
0.625 Remote Similarity NPC304690
0.625 Remote Similarity NPC470436
0.625 Remote Similarity NPC473772
0.625 Remote Similarity NPC74722
0.6234 Remote Similarity NPC13823
0.6234 Remote Similarity NPC477089
0.6234 Remote Similarity NPC248775
0.6234 Remote Similarity NPC68119
0.6232 Remote Similarity NPC68343
0.6232 Remote Similarity NPC328089
0.6232 Remote Similarity NPC476658
0.623 Remote Similarity NPC473768
0.623 Remote Similarity NPC473487
0.6216 Remote Similarity NPC55652
0.6212 Remote Similarity NPC41180
0.6212 Remote Similarity NPC152438
0.6197 Remote Similarity NPC193029
0.6197 Remote Similarity NPC99619
0.6197 Remote Similarity NPC473357
0.6197 Remote Similarity NPC26500
0.619 Remote Similarity NPC475723
0.6184 Remote Similarity NPC470899
0.6184 Remote Similarity NPC188860
0.6182 Remote Similarity NPC471282
0.6176 Remote Similarity NPC321838
0.6176 Remote Similarity NPC113293
0.6164 Remote Similarity NPC42526
0.6164 Remote Similarity NPC474078
0.6154 Remote Similarity NPC470149
0.6154 Remote Similarity NPC1180
0.6154 Remote Similarity NPC180725
0.6154 Remote Similarity NPC471537
0.6154 Remote Similarity NPC470148
0.6143 Remote Similarity NPC296436
0.6143 Remote Similarity NPC176215
0.6133 Remote Similarity NPC474545
0.6133 Remote Similarity NPC227814

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC474577 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
0.6719 Remote Similarity NPD585 Clinical (unspecified phase)
0.6071 Remote Similarity NPD7536 Approved
0.6 Remote Similarity NPD3197 Phase 1
0.5846 Remote Similarity NPD3728 Approved
0.5846 Remote Similarity NPD3730 Approved
0.5797 Remote Similarity NPD4246 Clinical (unspecified phase)
0.5769 Remote Similarity NPD818 Approved
0.5769 Remote Similarity NPD819 Approved
0.5735 Remote Similarity NPD6109 Phase 1
0.5634 Remote Similarity NPD3210 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   44575260
ChEMBL   CHEMBL474472
ZINC  

Physicochemical Properties

Molecular Weight:  276.17
ALogP:  -1.0647
MLogP:  3
XLogP:  3.663
# Rotatable Bonds:  11
Polar Surface Area:  52.99
# H-Bond Aceptor:  3
# H-Bond Donor:  2
# Rings:  1
# Heavy Atoms:  20

Download Data

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