Natural Product: NPC471109

Natural Product ID:  NPC471109
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C23H29NO5
Standard InCHIKey:  AFHHOCAMBXRKGP-PIHZIMBRSA-N
Standard InCHI:  InChI=1S/C23H29NO5/c1-13-10-24-11-15-5-3-14-4-6-16-17(20(27)29-2)9-23(19(14)16,21(24)28)22(15,12-25)8-7-18(13)26/h7-8,13,15-17,25H,3-6,9-12H2,1-2H3/b8-7-/t13-,15-,16-,17-,22-,23+/m1/s1
Canonical SMILES:  COC(=O)[C@@H]1C[C@]23C4=C(CC[C@H]14)CC[C@H]1[C@]3(CO)/C=CC(=O)[C@@H](CN(C2=O)C1)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
NPO25184 Daphniphyllum macropodum Species Daphniphyllaceae Eukaryota leaves and stems Sichuan Province, China 2010-OCT PMID[22642560]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT116 Cell Line HL-60 Homo sapiens IC50 > 40000 nM 23064162
NPT176 Organism Artemia salina Artemia salina Activity = 38.26 % 21109433
NPT83 Cell Line MCF7 Homo sapiens IC50 > 40000 nM DrugMatrix in vitro pharmacology data
NPT659 Cell Line SMMC-7721 Homo sapiens IC50 > 40000 nM 16989518
NPT660 Cell Line SW480 Homo sapiens IC50 > 40000 nM PubChem BioAssay data set
NPT81 Cell Line A549 Homo sapiens IC50 > 40000 nM Open TG-GATES in vivo data: Biochemistry

  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 NPC471109 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
0.8 Intermediate Similarity NPC470535
0.7949 Intermediate Similarity NPC470534
0.7931 Intermediate Similarity NPC470536
0.7705 Intermediate Similarity NPC476952
0.7581 Intermediate Similarity NPC88190
0.7563 Intermediate Similarity NPC470527
0.7563 Intermediate Similarity NPC470529
0.7563 Intermediate Similarity NPC470531
0.7563 Intermediate Similarity NPC470532
0.7563 Intermediate Similarity NPC470528
0.7563 Intermediate Similarity NPC470533
0.7563 Intermediate Similarity NPC470530
0.7478 Intermediate Similarity NPC474348
0.7231 Intermediate Similarity NPC476951
0.7121 Intermediate Similarity NPC470539
0.6855 Remote Similarity NPC473232
0.6842 Remote Similarity NPC470537
0.6716 Remote Similarity NPC280903
0.6639 Remote Similarity NPC476344
0.6589 Remote Similarity NPC470538
0.6587 Remote Similarity NPC63511
0.6504 Remote Similarity NPC265094
0.6489 Remote Similarity NPC96731
0.6475 Remote Similarity NPC77703
0.6471 Remote Similarity NPC150041
0.641 Remote Similarity NPC17143
0.641 Remote Similarity NPC47230
0.6404 Remote Similarity NPC142649
0.6364 Remote Similarity NPC474006
0.632 Remote Similarity NPC475239
0.632 Remote Similarity NPC309190
0.6316 Remote Similarity NPC165287
0.6308 Remote Similarity NPC469597
0.6299 Remote Similarity NPC476276
0.6293 Remote Similarity NPC237540
0.6293 Remote Similarity NPC324506
0.6279 Remote Similarity NPC474411
0.6279 Remote Similarity NPC474431
0.6277 Remote Similarity NPC309525
0.627 Remote Similarity NPC476328
0.626 Remote Similarity NPC145501
0.626 Remote Similarity NPC477964
0.623 Remote Similarity NPC169205
0.622 Remote Similarity NPC271562
0.621 Remote Similarity NPC206079
0.6207 Remote Similarity NPC6247
0.6198 Remote Similarity NPC48803
0.6198 Remote Similarity NPC90121
0.6198 Remote Similarity NPC193645
0.6198 Remote Similarity NPC275960
0.6186 Remote Similarity NPC477215
0.6186 Remote Similarity NPC52198
0.6186 Remote Similarity NPC476388
0.6186 Remote Similarity NPC268298
0.6186 Remote Similarity NPC117405
0.6179 Remote Similarity NPC141191
0.6154 Remote Similarity NPC58281
0.6148 Remote Similarity NPC185553
0.6136 Remote Similarity NPC135431
0.6136 Remote Similarity NPC470540
0.6134 Remote Similarity NPC129419
0.6111 Remote Similarity NPC474827
0.6111 Remote Similarity NPC68001
0.6111 Remote Similarity NPC199831
0.6111 Remote Similarity NPC474828
0.6107 Remote Similarity NPC469466
0.6103 Remote Similarity NPC470277
0.6102 Remote Similarity NPC203170
0.6094 Remote Similarity NPC176773
0.609 Remote Similarity NPC209252
0.6087 Remote Similarity NPC65350
0.608 Remote Similarity NPC224720
0.608 Remote Similarity NPC476223
0.608 Remote Similarity NPC476240
0.6069 Remote Similarity NPC45813
0.6063 Remote Similarity NPC212874
0.6063 Remote Similarity NPC255309
0.6061 Remote Similarity NPC209058
0.6056 Remote Similarity NPC90814
0.6056 Remote Similarity NPC189393
0.6053 Remote Similarity NPC255580
0.6053 Remote Similarity NPC39411
0.605 Remote Similarity NPC212664
0.6048 Remote Similarity NPC64742
0.6048 Remote Similarity NPC114274
0.6047 Remote Similarity NPC207820
0.6047 Remote Similarity NPC469844
0.6034 Remote Similarity NPC238197
0.6033 Remote Similarity NPC109414
0.6018 Remote Similarity NPC181195
0.6018 Remote Similarity NPC261125
0.6016 Remote Similarity NPC236644
0.6016 Remote Similarity NPC271269
0.6016 Remote Similarity NPC125622
0.6016 Remote Similarity NPC154601
0.6016 Remote Similarity NPC96377
0.6016 Remote Similarity NPC9812
0.6014 Remote Similarity NPC133089
0.6 Remote Similarity NPC280963
0.6 Remote Similarity NPC96010
0.6 Remote Similarity NPC287833
0.6 Remote Similarity NPC112167
0.6 Remote Similarity NPC476274
0.6 Remote Similarity NPC477711
0.6 Remote Similarity NPC470276
0.6 Remote Similarity NPC77337
0.6 Remote Similarity NPC317654
0.6 Remote Similarity NPC159568
0.5985 Remote Similarity NPC238323
0.5985 Remote Similarity NPC314550
0.5984 Remote Similarity NPC90453
0.5984 Remote Similarity NPC264048
0.5984 Remote Similarity NPC167219
0.5984 Remote Similarity NPC289004
0.5983 Remote Similarity NPC161957
0.5983 Remote Similarity NPC470177
0.5982 Remote Similarity NPC195785
0.5982 Remote Similarity NPC15975
0.5969 Remote Similarity NPC251330
0.5968 Remote Similarity NPC202705
0.5968 Remote Similarity NPC87090
0.5968 Remote Similarity NPC292133
0.5968 Remote Similarity NPC108078
0.5966 Remote Similarity NPC190718
0.5956 Remote Similarity NPC35037
0.5954 Remote Similarity NPC239097
0.5952 Remote Similarity NPC477950
0.5952 Remote Similarity NPC477356
0.5952 Remote Similarity NPC116139
0.595 Remote Similarity NPC74103
0.595 Remote Similarity NPC70595
0.595 Remote Similarity NPC150978
0.595 Remote Similarity NPC123177
0.5948 Remote Similarity NPC470165
0.5948 Remote Similarity NPC62214
0.5938 Remote Similarity NPC203659
0.5938 Remote Similarity NPC119329
0.5938 Remote Similarity NPC235889
0.5935 Remote Similarity NPC470016
0.5935 Remote Similarity NPC241156
0.5935 Remote Similarity NPC472469
0.5935 Remote Similarity NPC317586
0.5935 Remote Similarity NPC469599
0.5932 Remote Similarity NPC70422
0.5932 Remote Similarity NPC104961
0.5932 Remote Similarity NPC70555
0.5932 Remote Similarity NPC107787
0.5923 Remote Similarity NPC220155
0.5923 Remote Similarity NPC70235
0.5923 Remote Similarity NPC474099
0.592 Remote Similarity NPC244411
0.592 Remote Similarity NPC197386
0.592 Remote Similarity NPC222011
0.592 Remote Similarity NPC477355
0.5917 Remote Similarity NPC212598
0.5917 Remote Similarity NPC232747
0.5913 Remote Similarity NPC136150
0.5912 Remote Similarity NPC11379
0.5912 Remote Similarity NPC230849
0.5909 Remote Similarity NPC21713
0.5909 Remote Similarity NPC475608
0.5906 Remote Similarity NPC118405
0.5906 Remote Similarity NPC66110
0.5906 Remote Similarity NPC225353
0.5902 Remote Similarity NPC474807
0.5902 Remote Similarity NPC25750
0.5897 Remote Similarity NPC7927
0.5897 Remote Similarity NPC115786
0.5897 Remote Similarity NPC230527
0.5893 Remote Similarity NPC215481
0.5891 Remote Similarity NPC233256
0.5891 Remote Similarity NPC181265
0.5891 Remote Similarity NPC195841
0.589 Remote Similarity NPC243902
0.5887 Remote Similarity NPC328371
0.5887 Remote Similarity NPC3772
0.5887 Remote Similarity NPC247902
0.5887 Remote Similarity NPC262880
0.5887 Remote Similarity NPC456
0.5887 Remote Similarity NPC472941
0.5882 Remote Similarity NPC476956
0.5882 Remote Similarity NPC473525
0.5882 Remote Similarity NPC174463
0.5882 Remote Similarity NPC167877
0.5882 Remote Similarity NPC471673
0.5878 Remote Similarity NPC258543
0.5878 Remote Similarity NPC41405
0.5878 Remote Similarity NPC274895
0.5878 Remote Similarity NPC218602
0.5878 Remote Similarity NPC241927
0.5877 Remote Similarity NPC164308
0.5874 Remote Similarity NPC41162
0.5873 Remote Similarity NPC51370
0.5873 Remote Similarity NPC88198
0.5868 Remote Similarity NPC477149
0.5868 Remote Similarity NPC477147
0.5868 Remote Similarity NPC253144
0.5868 Remote Similarity NPC145666
0.5865 Remote Similarity NPC76660
0.5865 Remote Similarity NPC1111

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC471109 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
0.6532 Remote Similarity NPD7333 Discontinued
0.6316 Remote Similarity NPD7519 Approved
0.6316 Remote Similarity NPD7517 Approved
0.6316 Remote Similarity NPD7518 Approved
0.625 Remote Similarity NPD7122 Discontinued
0.6214 Remote Similarity NPD7751 Phase 1
0.6198 Remote Similarity NPD1698 Clinical (unspecified phase)
0.6127 Remote Similarity NPD6845 Suspended
0.6061 Remote Similarity NPD1376 Discontinued
0.6056 Remote Similarity NPD7260 Phase 2
0.6016 Remote Similarity NPD5349 Clinical (unspecified phase)
0.6 Remote Similarity NPD5785 Approved
0.5985 Remote Similarity NPD6908 Approved
0.5985 Remote Similarity NPD6909 Approved
0.5948 Remote Similarity NPD5362 Discontinued
0.5913 Remote Similarity NPD857 Phase 3
0.5882 Remote Similarity NPD7641 Discontinued
0.5847 Remote Similarity NPD5363 Approved
0.5845 Remote Similarity NPD8337 Approved
0.5845 Remote Similarity NPD8336 Approved
0.5833 Remote Similarity NPD6420 Discontinued
0.5816 Remote Similarity NPD8273 Phase 1
0.5806 Remote Similarity NPD4629 Approved
0.5806 Remote Similarity NPD5210 Approved
0.5794 Remote Similarity NPD5696 Approved
0.5793 Remote Similarity NPD8338 Approved
0.5789 Remote Similarity NPD5784 Clinical (unspecified phase)
0.5776 Remote Similarity NPD5369 Approved
0.5772 Remote Similarity NPD6399 Phase 3
0.5726 Remote Similarity NPD5282 Discontinued
0.5725 Remote Similarity NPD5697 Approved
0.5714 Remote Similarity NPD6084 Phase 2
0.5714 Remote Similarity NPD6083 Phase 2
0.5691 Remote Similarity NPD5281 Approved
0.5691 Remote Similarity NPD5284 Approved
0.5691 Remote Similarity NPD6079 Approved
0.5682 Remote Similarity NPD6881 Approved
0.5682 Remote Similarity NPD6899 Approved
0.5682 Remote Similarity NPD6011 Approved
0.568 Remote Similarity NPD5695 Phase 3
0.5672 Remote Similarity NPD6650 Approved
0.5672 Remote Similarity NPD6649 Approved
0.5667 Remote Similarity NPD5786 Approved
0.5639 Remote Similarity NPD6014 Approved
0.5639 Remote Similarity NPD6012 Approved
0.5639 Remote Similarity NPD6013 Approved
0.5635 Remote Similarity NPD5221 Approved
0.5635 Remote Similarity NPD5222 Approved
0.5635 Remote Similarity NPD5220 Clinical (unspecified phase)
0.5608 Remote Similarity NPD8415 Approved
0.56 Remote Similarity NPD6333 Approved
0.56 Remote Similarity NPD6334 Approved

Structure

External Identifiers

PubChem CID   73356413
ChEMBL   CHEMBL2375160
ZINC  

Physicochemical Properties

Molecular Weight:  399.20
ALogP:  -0.8479
MLogP:  3.33
XLogP:  0.039
# Rotatable Bonds:  6
Polar Surface Area:  83.91
# H-Bond Aceptor:  6
# H-Bond Donor:  1
# Rings:  4
# Heavy Atoms:  29

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