Natural Product: NPC212730

Natural Product ID:  NPC212730
Common Name:   Gymnasterkoreayne C
IUPAC Name:   [(3S,8S,9Z)-8-hydroxyheptadeca-1,9,16-trien-4,6-diyn-3-yl] acetate
Synonyms:   gymnasterkoreayne C
Molecular Formula:   C19H24O3
Standard InCHIKey:  XLZZUDXEHSVXOR-ZUKORNFRSA-N
Standard InCHI:  InChI=1S/C19H24O3/c1-4-6-7-8-9-10-11-14-18(21)15-12-13-16-19(5-2)22-17(3)20/h4-5,11,14,18-19,21H,1-2,6-10H2,3H3/b14-11-/t18-,19-/m0/s1
Canonical SMILES:  CC(=O)O[C@H](C#CC#C[C@H](/C=CCCCCCC=C)O)C=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
NPO368 Dendroaspis angusticeps Species Elapidae Eukaryota UNPD*
NPO7728 Vitex agnus-castus Species Lamiaceae Eukaryota UNPD*
NPO14084 Roccella fucoides Species Roccellaceae Eukaryota UNPD*
NPO2509 Strombus gigas Species Strombidae Eukaryota UNPD*
NPO5406 Veronica chamaedrys Species Plantaginaceae Eukaryota UNPD*
NPO9385 Glycosmis ovoidea Species Rutaceae Eukaryota UNPD*
NPO2090 Baccharis thesioides Species Asteraceae Eukaryota UNPD*
NPO14730 Bonnetia dinizii Species Bonnetiaceae Eukaryota UNPD*
NPO18458 Raukaua simplex Species Araliaceae 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 = 2.1 ug/ml 12088435

  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 NPC212730 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
1.0 High Similarity NPC265551
0.9464 High Similarity NPC471278
0.8947 High Similarity NPC222852
0.8929 High Similarity NPC44542
0.8644 High Similarity NPC271282
0.8644 High Similarity NPC325929
0.8644 High Similarity NPC66460
0.8596 High Similarity NPC471277
0.8596 High Similarity NPC472445
0.8596 High Similarity NPC471279
0.8571 High Similarity NPC146551
0.8571 High Similarity NPC470963
0.8571 High Similarity NPC474513
0.8571 High Similarity NPC152668
0.85 High Similarity NPC29697
0.8421 Intermediate Similarity NPC311648
0.8421 Intermediate Similarity NPC470964
0.8393 Intermediate Similarity NPC269615
0.8364 Intermediate Similarity NPC142092
0.8364 Intermediate Similarity NPC106531
0.8305 Intermediate Similarity NPC474267
0.8276 Intermediate Similarity NPC48968
0.8276 Intermediate Similarity NPC594
0.8246 Intermediate Similarity NPC474913
0.8148 Intermediate Similarity NPC248884
0.8148 Intermediate Similarity NPC85079
0.8148 Intermediate Similarity NPC153538
0.8148 Intermediate Similarity NPC31194
0.8113 Intermediate Similarity NPC124183
0.8113 Intermediate Similarity NPC35141
0.8033 Intermediate Similarity NPC26810
0.8 Intermediate Similarity NPC72699
0.7966 Intermediate Similarity NPC193975
0.7857 Intermediate Similarity NPC151782
0.7857 Intermediate Similarity NPC93639
0.7818 Intermediate Similarity NPC471280
0.7818 Intermediate Similarity NPC471275
0.7818 Intermediate Similarity NPC125122
0.7818 Intermediate Similarity NPC471276
0.7778 Intermediate Similarity NPC55063
0.7778 Intermediate Similarity NPC19834
0.7759 Intermediate Similarity NPC48058
0.7742 Intermediate Similarity NPC55376
0.7742 Intermediate Similarity NPC475984
0.7736 Intermediate Similarity NPC101616
0.7679 Intermediate Similarity NPC477727
0.7679 Intermediate Similarity NPC249670
0.7679 Intermediate Similarity NPC471281
0.7679 Intermediate Similarity NPC199286
0.7679 Intermediate Similarity NPC474642
0.7679 Intermediate Similarity NPC473913
0.7667 Intermediate Similarity NPC129150
0.7627 Intermediate Similarity NPC471239
0.7619 Intermediate Similarity NPC470965
0.7593 Intermediate Similarity NPC269074
0.7586 Intermediate Similarity NPC61177
0.7581 Intermediate Similarity NPC299730
0.7544 Intermediate Similarity NPC475477
0.7544 Intermediate Similarity NPC224148
0.7544 Intermediate Similarity NPC76198
0.7544 Intermediate Similarity NPC71053
0.7544 Intermediate Similarity NPC197272
0.7544 Intermediate Similarity NPC9273
0.7544 Intermediate Similarity NPC59408
0.7544 Intermediate Similarity NPC477723
0.7544 Intermediate Similarity NPC89824
0.7544 Intermediate Similarity NPC55383
0.7544 Intermediate Similarity NPC256656
0.7544 Intermediate Similarity NPC471959
0.7544 Intermediate Similarity NPC294278
0.7544 Intermediate Similarity NPC170776
0.7544 Intermediate Similarity NPC165447
0.7544 Intermediate Similarity NPC329608
0.7541 Intermediate Similarity NPC469373
0.7541 Intermediate Similarity NPC223679
0.7538 Intermediate Similarity NPC146811
0.75 Intermediate Similarity NPC470320
0.75 Intermediate Similarity NPC226592
0.746 Intermediate Similarity NPC113293
0.7458 Intermediate Similarity NPC110732
0.7458 Intermediate Similarity NPC256209
0.7458 Intermediate Similarity NPC49059
0.7455 Intermediate Similarity NPC180575
0.7455 Intermediate Similarity NPC197467
0.7424 Intermediate Similarity NPC225272
0.7424 Intermediate Similarity NPC478097
0.7419 Intermediate Similarity NPC97570
0.7385 Intermediate Similarity NPC478099
0.7385 Intermediate Similarity NPC478098
0.7385 Intermediate Similarity NPC96414
0.7385 Intermediate Similarity NPC19769
0.7377 Intermediate Similarity NPC135863
0.7377 Intermediate Similarity NPC294938
0.7368 Intermediate Similarity NPC328784
0.7368 Intermediate Similarity NPC291437
0.7358 Intermediate Similarity NPC57923
0.7358 Intermediate Similarity NPC304151
0.7353 Intermediate Similarity NPC476037
0.7302 Intermediate Similarity NPC327112
0.7288 Intermediate Similarity NPC477780
0.7288 Intermediate Similarity NPC477781
0.7273 Intermediate Similarity NPC26600
0.7273 Intermediate Similarity NPC47946
0.7273 Intermediate Similarity NPC201356
0.7258 Intermediate Similarity NPC474084
0.7258 Intermediate Similarity NPC254095
0.7213 Intermediate Similarity NPC324224
0.7213 Intermediate Similarity NPC472808
0.7206 Intermediate Similarity NPC151481
0.7193 Intermediate Similarity NPC302310
0.7188 Intermediate Similarity NPC477829
0.7167 Intermediate Similarity NPC473532
0.7164 Intermediate Similarity NPC122627
0.7164 Intermediate Similarity NPC478100
0.7143 Intermediate Similarity NPC478095
0.7143 Intermediate Similarity NPC329890
0.7143 Intermediate Similarity NPC82465
0.7143 Intermediate Similarity NPC159650
0.7143 Intermediate Similarity NPC473652
0.7143 Intermediate Similarity NPC302564
0.7143 Intermediate Similarity NPC22897
0.7121 Intermediate Similarity NPC282760
0.7101 Intermediate Similarity NPC329904
0.7101 Intermediate Similarity NPC476012
0.7101 Intermediate Similarity NPC473361
0.7101 Intermediate Similarity NPC4299
0.7097 Intermediate Similarity NPC249850
0.7097 Intermediate Similarity NPC293437
0.7077 Intermediate Similarity NPC179087
0.7077 Intermediate Similarity NPC210303
0.7077 Intermediate Similarity NPC44343
0.7077 Intermediate Similarity NPC473737
0.7059 Intermediate Similarity NPC474823
0.7049 Intermediate Similarity NPC473725
0.7049 Intermediate Similarity NPC477725
0.7049 Intermediate Similarity NPC473910
0.7049 Intermediate Similarity NPC473721
0.7049 Intermediate Similarity NPC475353
0.7049 Intermediate Similarity NPC473735
0.7049 Intermediate Similarity NPC473896
0.7049 Intermediate Similarity NPC477726
0.7049 Intermediate Similarity NPC474644
0.7042 Intermediate Similarity NPC470686
0.7031 Intermediate Similarity NPC26223
0.7015 Intermediate Similarity NPC478101
0.7 Intermediate Similarity NPC293114
0.7 Intermediate Similarity NPC284224
0.7 Intermediate Similarity NPC477086
0.7 Intermediate Similarity NPC472254
0.7 Intermediate Similarity NPC477087
0.7 Intermediate Similarity NPC316185
0.6984 Remote Similarity NPC478096
0.6984 Remote Similarity NPC21946
0.697 Remote Similarity NPC470808
0.6957 Remote Similarity NPC475004
0.6957 Remote Similarity NPC470436
0.6957 Remote Similarity NPC101622
0.6957 Remote Similarity NPC475982
0.6949 Remote Similarity NPC129263
0.6944 Remote Similarity NPC260396
0.6935 Remote Similarity NPC470967
0.6935 Remote Similarity NPC470969
0.6935 Remote Similarity NPC470968
0.6935 Remote Similarity NPC473865
0.6935 Remote Similarity NPC471960
0.6935 Remote Similarity NPC474643
0.6935 Remote Similarity NPC477661
0.6935 Remote Similarity NPC245002
0.6935 Remote Similarity NPC473847
0.6935 Remote Similarity NPC96663
0.6935 Remote Similarity NPC161838
0.6935 Remote Similarity NPC475384
0.6935 Remote Similarity NPC470966
0.6935 Remote Similarity NPC327388
0.6923 Remote Similarity NPC168407
0.6912 Remote Similarity NPC473752
0.6912 Remote Similarity NPC25298
0.6901 Remote Similarity NPC477085
0.6901 Remote Similarity NPC284006
0.6901 Remote Similarity NPC327383
0.6901 Remote Similarity NPC185186
0.6901 Remote Similarity NPC329914
0.6897 Remote Similarity NPC135698
0.6897 Remote Similarity NPC207815
0.6885 Remote Similarity NPC137538
0.6875 Remote Similarity NPC322002
0.6875 Remote Similarity NPC318306
0.6875 Remote Similarity NPC322186
0.6875 Remote Similarity NPC286189
0.6875 Remote Similarity NPC329424
0.6866 Remote Similarity NPC136164
0.6866 Remote Similarity NPC255863
0.6866 Remote Similarity NPC273600
0.6866 Remote Similarity NPC245947
0.6857 Remote Similarity NPC59558
0.6849 Remote Similarity NPC188860
0.6842 Remote Similarity NPC150502
0.6842 Remote Similarity NPC128280
0.6842 Remote Similarity NPC157096
0.6833 Remote Similarity NPC236872

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC212730 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
0.7302 Intermediate Similarity NPD4246 Clinical (unspecified phase)
0.6949 Remote Similarity NPD6927 Phase 3
0.6618 Remote Similarity NPD2685 Clinical (unspecified phase)
0.661 Remote Similarity NPD4220 Pre-registration
0.6491 Remote Similarity NPD6097 Approved
0.6491 Remote Similarity NPD6096 Approved
0.6471 Remote Similarity NPD5325 Clinical (unspecified phase)
0.6462 Remote Similarity NPD585 Clinical (unspecified phase)
0.6462 Remote Similarity NPD6109 Phase 1
0.6441 Remote Similarity NPD5343 Approved
0.6429 Remote Similarity NPD4247 Clinical (unspecified phase)
0.6379 Remote Similarity NPD39 Approved
0.6296 Remote Similarity NPD6082 Clinical (unspecified phase)
0.6232 Remote Similarity NPD3197 Phase 1
0.6102 Remote Similarity NPD4222 Approved
0.6102 Remote Similarity NPD4265 Approved
0.6076 Remote Similarity NPD5790 Clinical (unspecified phase)
0.6066 Remote Similarity NPD3173 Approved
0.6049 Remote Similarity NPD5332 Approved
0.6049 Remote Similarity NPD5331 Approved
0.6034 Remote Similarity NPD5326 Phase 3
0.5976 Remote Similarity NPD6400 Clinical (unspecified phase)
0.5942 Remote Similarity NPD4192 Approved
0.5942 Remote Similarity NPD4191 Approved
0.5942 Remote Similarity NPD4194 Approved
0.5942 Remote Similarity NPD4193 Approved
0.5938 Remote Similarity NPD3172 Approved
0.5857 Remote Similarity NPD3210 Clinical (unspecified phase)
0.5854 Remote Similarity NPD7154 Phase 3
0.5846 Remote Similarity NPD3195 Phase 2
0.5846 Remote Similarity NPD3194 Approved
0.5846 Remote Similarity NPD3196 Approved
0.5846 Remote Similarity NPD4266 Approved
0.5833 Remote Similarity NPD3174 Discontinued
0.5823 Remote Similarity NPD4268 Approved
0.5823 Remote Similarity NPD4271 Approved
0.5823 Remote Similarity NPD5784 Clinical (unspecified phase)
0.5758 Remote Similarity NPD4627 Clinical (unspecified phase)
0.5714 Remote Similarity NPD2268 Discontinued
0.5679 Remote Similarity NPD4252 Approved
0.5679 Remote Similarity NPD4819 Approved
0.5679 Remote Similarity NPD4822 Approved
0.5679 Remote Similarity NPD4820 Approved
0.5679 Remote Similarity NPD4821 Approved
0.5672 Remote Similarity NPD4219 Approved
0.5663 Remote Similarity NPD5362 Discontinued
0.5647 Remote Similarity NPD4249 Approved
0.5641 Remote Similarity NPD8039 Approved
0.5625 Remote Similarity NPD28 Approved
0.5625 Remote Similarity NPD29 Approved

Structure

External Identifiers

PubChem CID   11779567
ChEMBL   CHEMBL463830
ZINC  

Physicochemical Properties

Molecular Weight:  300.17
ALogP:  2.0685
MLogP:  3.22
XLogP:  4.947
# Rotatable Bonds:  12
Polar Surface Area:  46.53
# H-Bond Aceptor:  3
# H-Bond Donor:  1
# Rings:  0
# Heavy Atoms:  22

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