Natural Product: NPC471691

Natural Product ID:  NPC471691
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C26H29Cl3N2O5
Standard InCHIKey:  QTCNDPTWOLONJZ-MEXKZFNJSA-N
Standard InCHI:  InChI=1S/C26H29Cl3N2O5/c1-11-7-8-14(27)23(3,4)13(11)9-26-22(35)16-17(19(32)12(2)20(33)18(16)31-30)21(34)25(26,29)10-15(28)24(5,6)36-26/h13-15,32H,1,7-10H2,2-6H3/t13-,14+,15-,25+,26+/m1/s1
Canonical SMILES:  [N-]=[N+]=C1C(=O)C(=C(C2=C1C(=O)[C@]1([C@](C2=O)(Cl)C[C@H](C(O1)(C)C)Cl)C[C@@H]1C(=C)CC[C@@H](C1(C)C)Cl)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
NPO32475 actinomycete sp. Species NA NA PMID[24328269]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT393 Cell Line HCT-116 Homo sapiens IC50 < 1000 nM 26356746

  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 NPC471691 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
0.9917 High Similarity NPC477996
0.959 High Similarity NPC471692
0.9333 High Similarity NPC477995
0.6589 Remote Similarity NPC131366
0.6577 Remote Similarity NPC473396
0.6484 Remote Similarity NPC472972
0.6466 Remote Similarity NPC20192
0.6466 Remote Similarity NPC470615
0.6462 Remote Similarity NPC230918
0.6444 Remote Similarity NPC193948
0.6443 Remote Similarity NPC473233
0.6434 Remote Similarity NPC287903
0.6423 Remote Similarity NPC474918
0.6397 Remote Similarity NPC472926
0.6391 Remote Similarity NPC168883
0.6378 Remote Similarity NPC272411
0.637 Remote Similarity NPC34315
0.6364 Remote Similarity NPC85529
0.6364 Remote Similarity NPC292588
0.6364 Remote Similarity NPC32006
0.6357 Remote Similarity NPC473145
0.6357 Remote Similarity NPC478051
0.6343 Remote Similarity NPC250018
0.6343 Remote Similarity NPC300026
0.6331 Remote Similarity NPC251310
0.6328 Remote Similarity NPC471916
0.6319 Remote Similarity NPC156797
0.6319 Remote Similarity NPC478207
0.6316 Remote Similarity NPC202524
0.6308 Remote Similarity NPC470184
0.6296 Remote Similarity NPC476290
0.629 Remote Similarity NPC472688
0.629 Remote Similarity NPC65615
0.629 Remote Similarity NPC472676
0.629 Remote Similarity NPC68148
0.6286 Remote Similarity NPC245320
0.6286 Remote Similarity NPC472933
0.6277 Remote Similarity NPC159333
0.627 Remote Similarity NPC242637
0.6259 Remote Similarity NPC472934
0.6259 Remote Similarity NPC472927
0.625 Remote Similarity NPC171888
0.625 Remote Similarity NPC188738
0.625 Remote Similarity NPC146945
0.6241 Remote Similarity NPC31641
0.6241 Remote Similarity NPC476815
0.6232 Remote Similarity NPC247069
0.6232 Remote Similarity NPC261330
0.6231 Remote Similarity NPC104861
0.6222 Remote Similarity NPC87335
0.6214 Remote Similarity NPC21326
0.6212 Remote Similarity NPC297281
0.6212 Remote Similarity NPC473144
0.6212 Remote Similarity NPC95899
0.6212 Remote Similarity NPC320294
0.6212 Remote Similarity NPC179208
0.6212 Remote Similarity NPC320154
0.6212 Remote Similarity NPC275583
0.621 Remote Similarity NPC72397
0.6204 Remote Similarity NPC476269
0.6202 Remote Similarity NPC170131
0.6194 Remote Similarity NPC472925
0.619 Remote Similarity NPC73457
0.6184 Remote Similarity NPC471672
0.6183 Remote Similarity NPC472637
0.6183 Remote Similarity NPC207885
0.6181 Remote Similarity NPC24651
0.6181 Remote Similarity NPC476729
0.6181 Remote Similarity NPC470922
0.6176 Remote Similarity NPC210005
0.6176 Remote Similarity NPC311679
0.6176 Remote Similarity NPC131078
0.6165 Remote Similarity NPC40170
0.6165 Remote Similarity NPC213366
0.6164 Remote Similarity NPC477713
0.6164 Remote Similarity NPC477712
0.616 Remote Similarity NPC36668
0.616 Remote Similarity NPC118011
0.6159 Remote Similarity NPC208998
0.6159 Remote Similarity NPC7921
0.6159 Remote Similarity NPC472929
0.6159 Remote Similarity NPC471204
0.6159 Remote Similarity NPC321496
0.6154 Remote Similarity NPC312833
0.6149 Remote Similarity NPC476193
0.6148 Remote Similarity NPC322903
0.6143 Remote Similarity NPC216335
0.6143 Remote Similarity NPC476190
0.6136 Remote Similarity NPC80781
0.6136 Remote Similarity NPC163249
0.6131 Remote Similarity NPC207689
0.6131 Remote Similarity NPC115303
0.6129 Remote Similarity NPC272039
0.6129 Remote Similarity NPC220930
0.6127 Remote Similarity NPC476962
0.6127 Remote Similarity NPC112038
0.6119 Remote Similarity NPC478052
0.6111 Remote Similarity NPC120724
0.6111 Remote Similarity NPC16709
0.6111 Remote Similarity NPC18945
0.6111 Remote Similarity NPC113393
0.6111 Remote Similarity NPC265557
0.6111 Remote Similarity NPC223093
0.6111 Remote Similarity NPC67251
0.6111 Remote Similarity NPC91693
0.6111 Remote Similarity NPC105926
0.6107 Remote Similarity NPC110897
0.6103 Remote Similarity NPC286174
0.6103 Remote Similarity NPC77947
0.6099 Remote Similarity NPC297179
0.6099 Remote Similarity NPC470776
0.6099 Remote Similarity NPC17772
0.6098 Remote Similarity NPC8518
0.6098 Remote Similarity NPC132228
0.6098 Remote Similarity NPC263997
0.6096 Remote Similarity NPC476008
0.6094 Remote Similarity NPC474882
0.6093 Remote Similarity NPC245017
0.6087 Remote Similarity NPC7797
0.608 Remote Similarity NPC269677
0.608 Remote Similarity NPC58271
0.608 Remote Similarity NPC307298
0.608 Remote Similarity NPC185059
0.608 Remote Similarity NPC53454
0.608 Remote Similarity NPC475001
0.6074 Remote Similarity NPC199107
0.6074 Remote Similarity NPC232969
0.6071 Remote Similarity NPC329869
0.6071 Remote Similarity NPC476963
0.6067 Remote Similarity NPC296617
0.6067 Remote Similarity NPC78189
0.6063 Remote Similarity NPC248913
0.6061 Remote Similarity NPC112613
0.6058 Remote Similarity NPC286880
0.6058 Remote Similarity NPC129689
0.6056 Remote Similarity NPC470777
0.6048 Remote Similarity NPC239685
0.6047 Remote Similarity NPC777
0.6043 Remote Similarity NPC326264
0.6043 Remote Similarity NPC474271
0.6043 Remote Similarity NPC51978
0.604 Remote Similarity NPC470185
0.6033 Remote Similarity NPC55869
0.6033 Remote Similarity NPC225515
0.6029 Remote Similarity NPC89171
0.6029 Remote Similarity NPC476802
0.6029 Remote Similarity NPC293850
0.6028 Remote Similarity NPC122033
0.6028 Remote Similarity NPC470854
0.6028 Remote Similarity NPC287343
0.6028 Remote Similarity NPC476959
0.6028 Remote Similarity NPC97908
0.6028 Remote Similarity NPC176513
0.6028 Remote Similarity NPC470775
0.6028 Remote Similarity NPC243298
0.6028 Remote Similarity NPC474654
0.6027 Remote Similarity NPC477745
0.6027 Remote Similarity NPC181999
0.6016 Remote Similarity NPC263780
0.6016 Remote Similarity NPC271652
0.6015 Remote Similarity NPC308726
0.6015 Remote Similarity NPC119601
0.6014 Remote Similarity NPC317107
0.6014 Remote Similarity NPC324683
0.6014 Remote Similarity NPC472928
0.6012 Remote Similarity NPC108948
0.6 Remote Similarity NPC1679
0.6 Remote Similarity NPC94337
0.6 Remote Similarity NPC24462
0.6 Remote Similarity NPC143268
0.6 Remote Similarity NPC469607
0.6 Remote Similarity NPC470953
0.6 Remote Similarity NPC473798
0.6 Remote Similarity NPC268238
0.6 Remote Similarity NPC45218
0.6 Remote Similarity NPC323821
0.5988 Remote Similarity NPC301846
0.5986 Remote Similarity NPC188667
0.5986 Remote Similarity NPC204552
0.5985 Remote Similarity NPC46761
0.5985 Remote Similarity NPC220705
0.5985 Remote Similarity NPC327431
0.5985 Remote Similarity NPC141350
0.5984 Remote Similarity NPC253177
0.5984 Remote Similarity NPC474209
0.5984 Remote Similarity NPC212369
0.5984 Remote Similarity NPC475823
0.5984 Remote Similarity NPC213636
0.5984 Remote Similarity NPC280592
0.5972 Remote Similarity NPC470921
0.5971 Remote Similarity NPC317687
0.5971 Remote Similarity NPC277769
0.5971 Remote Similarity NPC90952
0.597 Remote Similarity NPC159442
0.597 Remote Similarity NPC478057
0.597 Remote Similarity NPC90177
0.5969 Remote Similarity NPC474328
0.5969 Remote Similarity NPC196227
0.5969 Remote Similarity NPC160413
0.5969 Remote Similarity NPC212812

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC471691 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
0.6471 Remote Similarity NPD5167 Approved
0.6312 Remote Similarity NPD5983 Phase 2
0.6286 Remote Similarity NPD7100 Approved
0.6276 Remote Similarity NPD6033 Approved
0.625 Remote Similarity NPD6336 Discontinued
0.625 Remote Similarity NPD5215 Approved
0.619 Remote Similarity NPD6914 Discontinued
0.6187 Remote Similarity NPD6868 Approved
0.617 Remote Similarity NPD7101 Approved
0.6148 Remote Similarity NPD5168 Approved
0.6131 Remote Similarity NPD5216 Approved
0.6131 Remote Similarity NPD5217 Approved
0.6099 Remote Similarity NPD6313 Approved
0.6099 Remote Similarity NPD6314 Approved
0.6099 Remote Similarity NPD6335 Approved
0.6081 Remote Similarity NPD5956 Approved
0.6058 Remote Similarity NPD5169 Approved
0.6056 Remote Similarity NPD4522 Approved
0.6047 Remote Similarity NPD5654 Approved
0.6016 Remote Similarity NPD5133 Approved
0.6014 Remote Similarity NPD5127 Approved
0.5954 Remote Similarity NPD5959 Approved
0.5906 Remote Similarity NPD7285 Clinical (unspecified phase)
0.5896 Remote Similarity NPD5091 Approved
0.5865 Remote Similarity NPD6404 Discontinued
0.582 Remote Similarity NPD4695 Discontinued
0.5816 Remote Similarity NPD4632 Approved
0.5804 Remote Similarity NPD6009 Approved
0.5797 Remote Similarity NPD5128 Approved
0.5794 Remote Similarity NPD4694 Approved
0.5794 Remote Similarity NPD5280 Approved
0.5772 Remote Similarity NPD8074 Phase 3
0.5769 Remote Similarity NPD5779 Approved
0.5769 Remote Similarity NPD5778 Approved
0.5748 Remote Similarity NPD3573 Approved
0.5736 Remote Similarity NPD5692 Phase 3
0.5725 Remote Similarity NPD6614 Approved
0.5724 Remote Similarity NPD7260 Phase 2
0.5692 Remote Similarity NPD5694 Approved
0.5692 Remote Similarity NPD6411 Approved
0.5692 Remote Similarity NPD6050 Approved
0.5685 Remote Similarity NPD6059 Approved
0.5685 Remote Similarity NPD6054 Approved
0.5685 Remote Similarity NPD6319 Approved
0.5682 Remote Similarity NPD5695 Phase 3
0.5676 Remote Similarity NPD7604 Phase 2
0.5676 Remote Similarity NPD8328 Phase 3
0.5662 Remote Similarity NPD5211 Phase 2
0.5652 Remote Similarity NPD7128 Approved
0.5652 Remote Similarity NPD5739 Approved
0.5652 Remote Similarity NPD6402 Approved
0.5652 Remote Similarity NPD6675 Approved
0.5646 Remote Similarity NPD6015 Approved
0.5646 Remote Similarity NPD6016 Approved
0.5643 Remote Similarity NPD6372 Approved
0.5643 Remote Similarity NPD6373 Approved
0.5639 Remote Similarity NPD4697 Phase 3
0.5615 Remote Similarity NPD4096 Approved
0.5612 Remote Similarity NPD5697 Approved
0.5612 Remote Similarity NPD5701 Approved
0.5608 Remote Similarity NPD6370 Approved
0.5608 Remote Similarity NPD5988 Approved
0.5606 Remote Similarity NPD5282 Discontinued
0.5605 Remote Similarity NPD6333 Approved
0.5605 Remote Similarity NPD6334 Approved
0.5603 Remote Similarity NPD4634 Approved

Structure

External Identifiers

PubChem CID  
ChEMBL   CHEMBL3104876
ZINC  

Physicochemical Properties

Molecular Weight:  554.11
ALogP:  1.3418
MLogP:  3.22
XLogP:  3.42
# Rotatable Bonds:  11
Polar Surface Area:  80.67
# H-Bond Aceptor:  6
# H-Bond Donor:  1
# Rings:  4
# Heavy Atoms:  36

Download Data

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