Natural Product: NPC174396

Natural Product ID:  NPC174396
Common Name:   Gymnasterkoreayne A
IUPAC Name:   (E,3R)-dec-8-en-4,6-diyne-1,3-diol
Synonyms:  
Molecular Formula:   C10H12O2
Standard InCHIKey:  ZIRUVVYZSHKYCQ-PBKGFPTLSA-N
Standard InCHI:  InChI=1S/C10H12O2/c1-2-3-4-5-6-7-10(12)8-9-11/h2-3,10-12H,8-9H2,1H3/b3-2+/t10-/m0/s1
Canonical SMILES:  OCC[C@H](C#CC#C/C=C/C)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
NPO23708 Aster koraiensis Species Asteraceae Eukaryota Aerial parts Euidang-myun, Gongju city, Chungchengnam-do, Republic of Korea 2007-AUG PMID[22264115]
NPO14730 Bonnetia dinizii Species Bonnetiaceae Eukaryota UNPD*
NPO18458 Raukaua simplex Species Araliaceae Eukaryota UNPD*
NPO2090 Baccharis thesioides Species Asteraceae Eukaryota UNPD*
NPO368 Dendroaspis angusticeps Species Elapidae Eukaryota UNPD*
NPO5406 Veronica chamaedrys Species Plantaginaceae Eukaryota UNPD*
NPO7728 Vitex agnus-castus Species Lamiaceae Eukaryota UNPD*
NPO9385 Glycosmis ovoidea Species Rutaceae Eukaryota UNPD*
NPO14084 Roccella fucoides Species Roccellaceae Eukaryota UNPD*
NPO2509 Strombus gigas Species Strombidae Eukaryota UNPD*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT137 Cell Line L1210 Mus musculus ED50 > 10 ug/ml 12088435
NPT2 Others Unspecified IC50 > 50000 nM 22264115
NPT68 Individual Protein Aldose reductase Rattus norvegicus IC50 > 30000 nM 22264115

  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 NPC174396 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
0.8421 Intermediate Similarity NPC306850
0.7174 Intermediate Similarity NPC302310
0.7021 Intermediate Similarity NPC328784
0.7021 Intermediate Similarity NPC291437
0.6889 Remote Similarity NPC201948
0.6875 Remote Similarity NPC151782
0.6809 Remote Similarity NPC153538
0.6765 Remote Similarity NPC88887
0.675 Remote Similarity NPC79544
0.6744 Remote Similarity NPC473625
0.6739 Remote Similarity NPC157096
0.6667 Remote Similarity NPC81989
0.6667 Remote Similarity NPC473487
0.6667 Remote Similarity NPC108195
0.6667 Remote Similarity NPC72699
0.6531 Remote Similarity NPC29234
0.6531 Remote Similarity NPC71053
0.6531 Remote Similarity NPC59408
0.6531 Remote Similarity NPC93639
0.6522 Remote Similarity NPC276825
0.6471 Remote Similarity NPC49059
0.6471 Remote Similarity NPC110732
0.6471 Remote Similarity NPC256209
0.6458 Remote Similarity NPC31194
0.6458 Remote Similarity NPC85079
0.6458 Remote Similarity NPC248884
0.6429 Remote Similarity NPC34873
0.6429 Remote Similarity NPC40434
0.641 Remote Similarity NPC197356
0.641 Remote Similarity NPC63121
0.64 Remote Similarity NPC473705
0.6383 Remote Similarity NPC19834
0.6383 Remote Similarity NPC55063
0.6383 Remote Similarity NPC35141
0.6383 Remote Similarity NPC124183
0.6341 Remote Similarity NPC213767
0.6327 Remote Similarity NPC473768
0.6304 Remote Similarity NPC101616
0.6304 Remote Similarity NPC474413
0.6304 Remote Similarity NPC473539
0.6275 Remote Similarity NPC284224
0.6275 Remote Similarity NPC477724
0.6275 Remote Similarity NPC187361
0.6275 Remote Similarity NPC26102
0.6222 Remote Similarity NPC249801
0.6222 Remote Similarity NPC46248
0.6222 Remote Similarity NPC304151
0.619 Remote Similarity NPC216416
0.6154 Remote Similarity NPC300121
0.6154 Remote Similarity NPC473532
0.6136 Remote Similarity NPC103236
0.6136 Remote Similarity NPC27444
0.6136 Remote Similarity NPC329762
0.6122 Remote Similarity NPC471275
0.6122 Remote Similarity NPC475153
0.6122 Remote Similarity NPC471280
0.6122 Remote Similarity NPC471276
0.6122 Remote Similarity NPC125122
0.6111 Remote Similarity NPC472445
0.6111 Remote Similarity NPC474577
0.6078 Remote Similarity NPC142092
0.6078 Remote Similarity NPC295765
0.6038 Remote Similarity NPC473725
0.6038 Remote Similarity NPC473896
0.6038 Remote Similarity NPC477725
0.6038 Remote Similarity NPC473721
0.6038 Remote Similarity NPC477726
0.6038 Remote Similarity NPC473735
0.6038 Remote Similarity NPC475353
0.6038 Remote Similarity NPC473910
0.6 Remote Similarity NPC473913
0.6 Remote Similarity NPC249670
0.6 Remote Similarity NPC474642
0.6 Remote Similarity NPC199286
0.6 Remote Similarity NPC477727
0.6 Remote Similarity NPC471281
0.6 Remote Similarity NPC245688
0.5962 Remote Similarity NPC475560
0.5946 Remote Similarity NPC320326
0.5926 Remote Similarity NPC471960
0.5926 Remote Similarity NPC475384
0.5926 Remote Similarity NPC161838
0.5926 Remote Similarity NPC470969
0.5926 Remote Similarity NPC470966
0.5926 Remote Similarity NPC477661
0.5926 Remote Similarity NPC470968
0.5926 Remote Similarity NPC470967
0.5926 Remote Similarity NPC473847
0.5897 Remote Similarity NPC28077
0.5897 Remote Similarity NPC242117
0.5882 Remote Similarity NPC89824
0.5882 Remote Similarity NPC294278
0.5882 Remote Similarity NPC470411
0.5882 Remote Similarity NPC329608
0.5882 Remote Similarity NPC471959
0.5882 Remote Similarity NPC299484
0.5882 Remote Similarity NPC9273
0.5882 Remote Similarity NPC129263
0.5882 Remote Similarity NPC224148
0.5882 Remote Similarity NPC55383
0.5882 Remote Similarity NPC477723
0.5882 Remote Similarity NPC76198
0.5882 Remote Similarity NPC256656
0.5882 Remote Similarity NPC170776
0.5882 Remote Similarity NPC165447
0.5882 Remote Similarity NPC197272
0.5882 Remote Similarity NPC475477
0.587 Remote Similarity NPC149668
0.587 Remote Similarity NPC206906
0.587 Remote Similarity NPC31121
0.5862 Remote Similarity NPC277570
0.5854 Remote Similarity NPC250734
0.5833 Remote Similarity NPC269074
0.5833 Remote Similarity NPC140389
0.5833 Remote Similarity NPC232554
0.5818 Remote Similarity NPC470970
0.5818 Remote Similarity NPC121034
0.5818 Remote Similarity NPC193975
0.5789 Remote Similarity NPC33415
0.5789 Remote Similarity NPC301586
0.5769 Remote Similarity NPC35756
0.5745 Remote Similarity NPC252978
0.5714 Remote Similarity NPC42304
0.5714 Remote Similarity NPC58957
0.5714 Remote Similarity NPC39977
0.5714 Remote Similarity NPC180575
0.5686 Remote Similarity NPC225974
0.5686 Remote Similarity NPC20934
0.5686 Remote Similarity NPC474460
0.5686 Remote Similarity NPC288381
0.5676 Remote Similarity NPC560
0.566 Remote Similarity NPC34577
0.566 Remote Similarity NPC474496
0.5652 Remote Similarity NPC474361
0.5625 Remote Similarity NPC62014
0.5614 Remote Similarity NPC222852
0.5614 Remote Similarity NPC473866

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC174396 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
0.5789 Remote Similarity NPD8549 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   636738
ChEMBL   CHEMBL463634
ZINC  

Physicochemical Properties

Molecular Weight:  164.08
ALogP:  0.8407
MLogP:  2.34
XLogP:  1.804
# Rotatable Bonds:  5
Polar Surface Area:  40.46
# H-Bond Aceptor:  2
# H-Bond Donor:  2
# Rings:  0
# Heavy Atoms:  12

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
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