Natural Product: NPC93639

Natural Product ID:  NPC93639
Common Name:   Gymnasterkoreayne E
IUPAC Name:   (2S,3R,8S,9E)-heptadeca-9,16-dien-4,6-diyne-2,3,8-triol
Synonyms:   Gymnasterkoreayne E
Molecular Formula:   C17H24O3
Standard InCHIKey:  BEZRAMBFCSSHHE-MTQUPGJJSA-N
Standard InCHI:  InChI=1S/C17H24O3/c1-3-4-5-6-7-8-9-12-16(19)13-10-11-14-17(20)15(2)18/h3,9,12,15-20H,1,4-8H2,2H3/b12-9+/t15-,16-,17+/m0/s1
Canonical SMILES:  C[C@@H]([C@@H](C#CC#C[C@H](/C=C/CCCCCC=C)O)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
NPO23708 Aster koraiensis Species Asteraceae Eukaryota Aerial parts Euidang-myun, Gongju city, Chungchengnam-do, Republic of Korea 2007-AUG PMID[22264115]
NPO15816 Gymnaster koraiensis NA NA NA TCMID*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT137 Cell Line L1210 Mus musculus ED50 = 9.6 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 NPC93639 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
0.9574 High Similarity NPC153538
0.9375 High Similarity NPC72699
0.9184 High Similarity NPC151782
0.9167 High Similarity NPC85079
0.9167 High Similarity NPC248884
0.9167 High Similarity NPC31194
0.9149 High Similarity NPC35141
0.9149 High Similarity NPC124183
0.88 High Similarity NPC59408
0.88 High Similarity NPC71053
0.8776 High Similarity NPC471276
0.8776 High Similarity NPC125122
0.8776 High Similarity NPC471275
0.8776 High Similarity NPC471280
0.875 High Similarity NPC157096
0.875 High Similarity NPC19834
0.875 High Similarity NPC55063
0.8723 High Similarity NPC101616
0.8654 High Similarity NPC110732
0.8654 High Similarity NPC256209
0.8654 High Similarity NPC49059
0.8627 High Similarity NPC142092
0.86 High Similarity NPC471281
0.86 High Similarity NPC199286
0.86 High Similarity NPC291437
0.86 High Similarity NPC474642
0.86 High Similarity NPC249670
0.86 High Similarity NPC328784
0.86 High Similarity NPC473913
0.86 High Similarity NPC477727
0.8542 High Similarity NPC269074
0.8431 Intermediate Similarity NPC477723
0.8431 Intermediate Similarity NPC9273
0.8431 Intermediate Similarity NPC165447
0.8431 Intermediate Similarity NPC329608
0.8431 Intermediate Similarity NPC256656
0.8431 Intermediate Similarity NPC294278
0.8431 Intermediate Similarity NPC76198
0.8431 Intermediate Similarity NPC55383
0.8431 Intermediate Similarity NPC170776
0.8431 Intermediate Similarity NPC197272
0.8431 Intermediate Similarity NPC224148
0.8431 Intermediate Similarity NPC475477
0.8431 Intermediate Similarity NPC471959
0.8431 Intermediate Similarity NPC89824
0.84 Intermediate Similarity NPC302310
0.8367 Intermediate Similarity NPC180575
0.8302 Intermediate Similarity NPC473532
0.8298 Intermediate Similarity NPC304151
0.8235 Intermediate Similarity NPC473768
0.8148 Intermediate Similarity NPC477725
0.8148 Intermediate Similarity NPC473896
0.8148 Intermediate Similarity NPC473725
0.8148 Intermediate Similarity NPC473910
0.8148 Intermediate Similarity NPC477726
0.8148 Intermediate Similarity NPC473735
0.8148 Intermediate Similarity NPC473721
0.8148 Intermediate Similarity NPC475353
0.8077 Intermediate Similarity NPC129263
0.8077 Intermediate Similarity NPC29234
0.8 Intermediate Similarity NPC470967
0.8 Intermediate Similarity NPC470969
0.8 Intermediate Similarity NPC471960
0.8 Intermediate Similarity NPC470968
0.8 Intermediate Similarity NPC161838
0.8 Intermediate Similarity NPC477661
0.8 Intermediate Similarity NPC470966
0.8 Intermediate Similarity NPC473847
0.8 Intermediate Similarity NPC475384
0.7963 Intermediate Similarity NPC48058
0.7959 Intermediate Similarity NPC108195
0.7857 Intermediate Similarity NPC193975
0.7857 Intermediate Similarity NPC212730
0.7857 Intermediate Similarity NPC265551
0.7857 Intermediate Similarity NPC470970
0.7818 Intermediate Similarity NPC470963
0.7818 Intermediate Similarity NPC152668
0.7818 Intermediate Similarity NPC146551
0.7818 Intermediate Similarity NPC474513
0.7818 Intermediate Similarity NPC471239
0.7818 Intermediate Similarity NPC474644
0.78 Intermediate Similarity NPC276825
0.7778 Intermediate Similarity NPC61177
0.7778 Intermediate Similarity NPC34577
0.7736 Intermediate Similarity NPC473672
0.7736 Intermediate Similarity NPC474495
0.7692 Intermediate Similarity NPC475153
0.7679 Intermediate Similarity NPC474643
0.7679 Intermediate Similarity NPC470964
0.7679 Intermediate Similarity NPC311648
0.7679 Intermediate Similarity NPC473865
0.766 Intermediate Similarity NPC15934
0.7551 Intermediate Similarity NPC149668
0.7551 Intermediate Similarity NPC206906
0.7544 Intermediate Similarity NPC44542
0.7544 Intermediate Similarity NPC472445
0.7544 Intermediate Similarity NPC594
0.7544 Intermediate Similarity NPC121034
0.7544 Intermediate Similarity NPC48968
0.75 Intermediate Similarity NPC29697
0.75 Intermediate Similarity NPC329762
0.75 Intermediate Similarity NPC103236
0.75 Intermediate Similarity NPC227135
0.75 Intermediate Similarity NPC27444
0.7458 Intermediate Similarity NPC471278
0.7455 Intermediate Similarity NPC187361
0.7455 Intermediate Similarity NPC477724
0.7455 Intermediate Similarity NPC284224
0.7455 Intermediate Similarity NPC474496
0.7455 Intermediate Similarity NPC26102
0.74 Intermediate Similarity NPC116934
0.7333 Intermediate Similarity NPC475984
0.7333 Intermediate Similarity NPC271282
0.7333 Intermediate Similarity NPC325929
0.7333 Intermediate Similarity NPC66460
0.7288 Intermediate Similarity NPC222852
0.7288 Intermediate Similarity NPC473866
0.7288 Intermediate Similarity NPC473652
0.7273 Intermediate Similarity NPC35756
0.7241 Intermediate Similarity NPC474577
0.7222 Intermediate Similarity NPC474460
0.7213 Intermediate Similarity NPC470965
0.72 Intermediate Similarity NPC31121
0.72 Intermediate Similarity NPC46248
0.72 Intermediate Similarity NPC249801
0.7193 Intermediate Similarity NPC317899
0.7143 Intermediate Similarity NPC217188
0.7119 Intermediate Similarity NPC181872
0.7115 Intermediate Similarity NPC160628
0.7115 Intermediate Similarity NPC140501
0.7097 Intermediate Similarity NPC226592
0.7097 Intermediate Similarity NPC470320
0.7091 Intermediate Similarity NPC200772
0.7049 Intermediate Similarity NPC168407
0.7037 Intermediate Similarity NPC267110
0.7021 Intermediate Similarity NPC213767
0.7 Intermediate Similarity NPC322186
0.7 Intermediate Similarity NPC269823
0.6964 Remote Similarity NPC473705
0.6939 Remote Similarity NPC103213
0.6939 Remote Similarity NPC306850
0.6939 Remote Similarity NPC29091
0.6939 Remote Similarity NPC182840
0.6939 Remote Similarity NPC255042
0.6923 Remote Similarity NPC473539
0.6923 Remote Similarity NPC474413
0.6923 Remote Similarity NPC138935
0.6909 Remote Similarity NPC475071
0.6909 Remote Similarity NPC473487
0.6909 Remote Similarity NPC288381
0.6909 Remote Similarity NPC20934
0.6897 Remote Similarity NPC281590
0.6897 Remote Similarity NPC329686
0.6885 Remote Similarity NPC327112
0.6875 Remote Similarity NPC216416
0.6863 Remote Similarity NPC213538
0.6863 Remote Similarity NPC256766
0.6842 Remote Similarity NPC475723
0.6833 Remote Similarity NPC226848
0.6825 Remote Similarity NPC475221
0.6809 Remote Similarity NPC58957
0.6792 Remote Similarity NPC76976
0.6792 Remote Similarity NPC201948
0.6792 Remote Similarity NPC474362
0.6792 Remote Similarity NPC474202
0.678 Remote Similarity NPC472808
0.678 Remote Similarity NPC324224
0.6774 Remote Similarity NPC477829
0.6769 Remote Similarity NPC99619
0.6769 Remote Similarity NPC26500
0.6735 Remote Similarity NPC34873
0.6735 Remote Similarity NPC40434
0.6731 Remote Similarity NPC252978
0.6724 Remote Similarity NPC300121
0.6724 Remote Similarity NPC189677
0.6721 Remote Similarity NPC475931
0.6721 Remote Similarity NPC122239
0.6667 Remote Similarity NPC473625
0.6667 Remote Similarity NPC471279
0.6667 Remote Similarity NPC323436
0.6667 Remote Similarity NPC471277
0.6667 Remote Similarity NPC52012
0.6667 Remote Similarity NPC79544
0.6667 Remote Similarity NPC55068
0.6615 Remote Similarity NPC267027
0.6613 Remote Similarity NPC258788
0.661 Remote Similarity NPC251666
0.661 Remote Similarity NPC232247
0.6607 Remote Similarity NPC26960
0.6607 Remote Similarity NPC182102
0.6596 Remote Similarity NPC250734
0.6596 Remote Similarity NPC81989
0.6557 Remote Similarity NPC155025
0.6531 Remote Similarity NPC174396
0.6515 Remote Similarity NPC473752
0.6515 Remote Similarity NPC25298
0.6515 Remote Similarity NPC478097
0.6508 Remote Similarity NPC113293
0.6508 Remote Similarity NPC321838
0.6508 Remote Similarity NPC26810

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC93639 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
0.7115 Intermediate Similarity NPD4265 Approved
0.6885 Remote Similarity NPD4246 Clinical (unspecified phase)
0.6833 Remote Similarity NPD585 Clinical (unspecified phase)
0.6667 Remote Similarity NPD3210 Clinical (unspecified phase)
0.6308 Remote Similarity NPD3197 Phase 1
0.625 Remote Similarity NPD368 Approved
0.623 Remote Similarity NPD4219 Approved
0.6066 Remote Similarity NPD342 Phase 1
0.6032 Remote Similarity NPD6109 Phase 1
0.6029 Remote Similarity NPD4247 Clinical (unspecified phase)
0.6 Remote Similarity NPD3212 Clinical (unspecified phase)
0.5893 Remote Similarity NPD39 Approved
0.5862 Remote Similarity NPD4220 Pre-registration
0.5833 Remote Similarity NPD4732 Discontinued
0.5806 Remote Similarity NPD4627 Clinical (unspecified phase)
0.5696 Remote Similarity NPD5332 Approved
0.5696 Remote Similarity NPD5331 Approved
0.5676 Remote Similarity NPD8264 Approved
0.5614 Remote Similarity NPD4222 Approved

Structure

External Identifiers

PubChem CID   44566958
ChEMBL   CHEMBL501416
ZINC  

Physicochemical Properties

Molecular Weight:  276.17
ALogP:  0.5225
MLogP:  3
XLogP:  3.581
# Rotatable Bonds:  12
Polar Surface Area:  60.69
# H-Bond Aceptor:  3
# H-Bond Donor:  3
# Rings:  0
# Heavy Atoms:  20

Download Data

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