Natural Product: NPC472613

Natural Product ID:  NPC472613
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C23H32ClNO5
Standard InCHIKey:  TXGICURJQBELHX-HMDASIFFSA-N
Standard InCHI:  InChI=1S/C23H32ClNO5/c1-15(2)11-17(4)12-16(3)8-9-20(26)25-19-14-23(30,13-18(24)22(19)29)10-6-5-7-21(27)28/h8-9,11,13-14,16-17,30H,5-7,10,12H2,1-4H3,(H,25,26)(H,27,28)/b9-8+/t16-,17+,23+/m1/s1
Canonical SMILES:  OC(=O)CCCC[C@]1(O)C=C(Cl)C(=O)C(=C1)N=C(/C=C/[C@H](C[C@H](C=C(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
NPO33196 streptomyces sp. actinobacterium Species Streptomycetaceae Bacteria PMID[25700232]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified IC50 = 2700 nM DrugMatrix in vitro pharmacology data
NPT111 Cell Line K562 Homo sapiens IC50 = 8900 nM DrugMatrix in vitro pharmacology data
NPT2 Others Unspecified IC50 = 960 nM 14698179
NPT393 Cell Line HCT-116 Homo sapiens IC50 = 960 nM 17067151
NPT82 Cell Line MDA-MB-231 Homo sapiens IC50 = 8900 nM 21053938
NPT2 Others Unspecified IC50 = 62000 nM 12608844
NPT81 Cell Line A549 Homo sapiens IC50 = 36000 nM 10.1007/s00044-010-9338-x

  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 NPC472613 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
0.9419 High Similarity NPC472614
0.7941 Intermediate Similarity NPC472615
0.767 Intermediate Similarity NPC472616
0.7653 Intermediate Similarity NPC116930
0.7097 Intermediate Similarity NPC313911
0.7097 Intermediate Similarity NPC314854
0.6757 Remote Similarity NPC133729
0.6754 Remote Similarity NPC471645
0.6705 Remote Similarity NPC142423
0.6705 Remote Similarity NPC308294
0.6667 Remote Similarity NPC5485
0.6638 Remote Similarity NPC316325
0.6638 Remote Similarity NPC27413
0.6638 Remote Similarity NPC271621
0.6638 Remote Similarity NPC59751
0.6633 Remote Similarity NPC471595
0.6632 Remote Similarity NPC192006
0.6583 Remote Similarity NPC16709
0.6577 Remote Similarity NPC251330
0.6562 Remote Similarity NPC469617
0.6552 Remote Similarity NPC7905
0.6552 Remote Similarity NPC315652
0.6535 Remote Similarity NPC476409
0.6522 Remote Similarity NPC288667
0.6517 Remote Similarity NPC166791
0.6517 Remote Similarity NPC100719
0.6517 Remote Similarity NPC322035
0.6514 Remote Similarity NPC469598
0.6486 Remote Similarity NPC154601
0.6486 Remote Similarity NPC472433
0.6486 Remote Similarity NPC271269
0.6484 Remote Similarity NPC67608
0.6484 Remote Similarity NPC469914
0.6471 Remote Similarity NPC473808
0.6465 Remote Similarity NPC49019
0.6449 Remote Similarity NPC265662
0.6408 Remote Similarity NPC262043
0.6374 Remote Similarity NPC476614
0.6364 Remote Similarity NPC85772
0.6354 Remote Similarity NPC97377
0.6337 Remote Similarity NPC261380
0.6325 Remote Similarity NPC476813
0.6325 Remote Similarity NPC476814
0.6316 Remote Similarity NPC472327
0.6311 Remote Similarity NPC72397
0.6311 Remote Similarity NPC48107
0.6306 Remote Similarity NPC474563
0.63 Remote Similarity NPC97913
0.6296 Remote Similarity NPC245521
0.6289 Remote Similarity NPC121200
0.6289 Remote Similarity NPC469492
0.6289 Remote Similarity NPC169095
0.6289 Remote Similarity NPC476627
0.6289 Remote Similarity NPC74410
0.6289 Remote Similarity NPC275494
0.6289 Remote Similarity NPC231739
0.6289 Remote Similarity NPC471409
0.6289 Remote Similarity NPC198240
0.6289 Remote Similarity NPC179028
0.6286 Remote Similarity NPC204341
0.6275 Remote Similarity NPC472869
0.6275 Remote Similarity NPC234038
0.6264 Remote Similarity NPC278895
0.6263 Remote Similarity NPC325031
0.6263 Remote Similarity NPC278459
0.625 Remote Similarity NPC469958
0.625 Remote Similarity NPC279537
0.625 Remote Similarity NPC36668
0.625 Remote Similarity NPC78189
0.625 Remote Similarity NPC118011
0.625 Remote Similarity NPC180886
0.6239 Remote Similarity NPC234542
0.6238 Remote Similarity NPC164577
0.6238 Remote Similarity NPC472865
0.6237 Remote Similarity NPC67183
0.6228 Remote Similarity NPC140251
0.6228 Remote Similarity NPC307903
0.6226 Remote Similarity NPC476416
0.6224 Remote Similarity NPC469517
0.6224 Remote Similarity NPC471597
0.6224 Remote Similarity NPC476624
0.6224 Remote Similarity NPC472013
0.622 Remote Similarity NPC96425
0.6214 Remote Similarity NPC136948
0.6211 Remote Similarity NPC227396
0.6207 Remote Similarity NPC170375
0.6207 Remote Similarity NPC106851
0.6207 Remote Similarity NPC274927
0.6204 Remote Similarity NPC123141
0.6204 Remote Similarity NPC175614
0.619 Remote Similarity NPC476437
0.619 Remote Similarity NPC476369
0.6186 Remote Similarity NPC471061
0.6186 Remote Similarity NPC316324
0.6186 Remote Similarity NPC472014
0.6186 Remote Similarity NPC281296
0.6186 Remote Similarity NPC61952
0.6182 Remote Similarity NPC473224
0.6176 Remote Similarity NPC28887
0.6176 Remote Similarity NPC125290
0.617 Remote Similarity NPC29328
0.617 Remote Similarity NPC319163
0.617 Remote Similarity NPC67076
0.6167 Remote Similarity NPC296361
0.6163 Remote Similarity NPC283502
0.6162 Remote Similarity NPC271104
0.616 Remote Similarity NPC473249
0.6154 Remote Similarity NPC187315
0.6154 Remote Similarity NPC472870
0.6154 Remote Similarity NPC117122
0.6148 Remote Similarity NPC315915
0.6147 Remote Similarity NPC476344
0.6146 Remote Similarity NPC166018
0.6146 Remote Similarity NPC244166
0.6146 Remote Similarity NPC476346
0.6146 Remote Similarity NPC169056
0.6146 Remote Similarity NPC225665
0.6146 Remote Similarity NPC199445
0.6139 Remote Similarity NPC477786
0.6139 Remote Similarity NPC477785
0.6139 Remote Similarity NPC477784
0.6132 Remote Similarity NPC474018
0.6132 Remote Similarity NPC473986
0.6129 Remote Similarity NPC143396
0.6122 Remote Similarity NPC267231
0.6122 Remote Similarity NPC475994
0.6122 Remote Similarity NPC93763
0.6122 Remote Similarity NPC108816
0.6117 Remote Similarity NPC476982
0.6117 Remote Similarity NPC316426
0.6117 Remote Similarity NPC315395
0.6117 Remote Similarity NPC472009
0.6111 Remote Similarity NPC150041
0.6107 Remote Similarity NPC230889
0.6106 Remote Similarity NPC9436
0.6105 Remote Similarity NPC35656
0.6095 Remote Similarity NPC212598
0.6095 Remote Similarity NPC310236
0.6092 Remote Similarity NPC34416
0.6082 Remote Similarity NPC40353
0.6082 Remote Similarity NPC7629
0.6082 Remote Similarity NPC472305
0.6082 Remote Similarity NPC151622
0.6078 Remote Similarity NPC14575
0.6078 Remote Similarity NPC70424
0.6078 Remote Similarity NPC19849
0.6078 Remote Similarity NPC243618
0.6078 Remote Similarity NPC476412
0.6078 Remote Similarity NPC472864
0.6078 Remote Similarity NPC196487
0.6075 Remote Similarity NPC131840
0.6068 Remote Similarity NPC12270
0.6067 Remote Similarity NPC40082
0.6067 Remote Similarity NPC273614
0.6061 Remote Similarity NPC113363
0.6058 Remote Similarity NPC236618
0.6058 Remote Similarity NPC160138
0.6058 Remote Similarity NPC472007
0.6044 Remote Similarity NPC61473
0.6042 Remote Similarity NPC160540
0.6042 Remote Similarity NPC213223
0.604 Remote Similarity NPC302661
0.604 Remote Similarity NPC238991
0.6038 Remote Similarity NPC473448
0.6038 Remote Similarity NPC472866
0.6038 Remote Similarity NPC145666
0.6038 Remote Similarity NPC179394
0.6038 Remote Similarity NPC144133
0.6038 Remote Similarity NPC471399
0.6038 Remote Similarity NPC265856
0.6038 Remote Similarity NPC166554
0.6034 Remote Similarity NPC175585
0.602 Remote Similarity NPC107668
0.602 Remote Similarity NPC165711
0.602 Remote Similarity NPC34110
0.6019 Remote Similarity NPC476628
0.6019 Remote Similarity NPC269638
0.6019 Remote Similarity NPC477290
0.6019 Remote Similarity NPC29447
0.6019 Remote Similarity NPC137033
0.6019 Remote Similarity NPC476415
0.6019 Remote Similarity NPC65829
0.6019 Remote Similarity NPC474537
0.6017 Remote Similarity NPC469865
0.6 Remote Similarity NPC160582
0.6 Remote Similarity NPC126061
0.6 Remote Similarity NPC193843
0.6 Remote Similarity NPC473658
0.6 Remote Similarity NPC472008
0.6 Remote Similarity NPC477707
0.6 Remote Similarity NPC134083
0.6 Remote Similarity NPC26078
0.6 Remote Similarity NPC104560
0.6 Remote Similarity NPC249889
0.5983 Remote Similarity NPC476290
0.5982 Remote Similarity NPC115862
0.5981 Remote Similarity NPC472264
0.5981 Remote Similarity NPC45579
0.598 Remote Similarity NPC279639
0.598 Remote Similarity NPC16488

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC472613 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
0.6937 Remote Similarity NPD7116 Clinical (unspecified phase)
0.6638 Remote Similarity NPD7500 Approved
0.6636 Remote Similarity NPD6404 Discontinued
0.6417 Remote Similarity NPD7739 Clinical (unspecified phase)
0.6364 Remote Similarity NPD7624 Clinical (unspecified phase)
0.6364 Remote Similarity NPD7623 Phase 3
0.6333 Remote Similarity NPD7331 Phase 2
0.6316 Remote Similarity NPD6413 Approved
0.6207 Remote Similarity NPD7601 Clinical (unspecified phase)
0.6186 Remote Similarity NPD4756 Discovery
0.6176 Remote Similarity NPD5363 Approved
0.616 Remote Similarity NPD7747 Phase 1
0.616 Remote Similarity NPD7746 Phase 1
0.6068 Remote Similarity NPD1719 Phase 1
0.6044 Remote Similarity NPD7341 Phase 2
0.596 Remote Similarity NPD5784 Clinical (unspecified phase)
0.5935 Remote Similarity NPD7299 Clinical (unspecified phase)
0.5888 Remote Similarity NPD5785 Approved
0.5882 Remote Similarity NPD4269 Approved
0.5882 Remote Similarity NPD4270 Approved
0.5847 Remote Similarity NPD6420 Discontinued
0.5825 Remote Similarity NPD5362 Discontinued
0.5825 Remote Similarity NPD7154 Phase 3
0.5824 Remote Similarity NPD2664 Clinical (unspecified phase)
0.582 Remote Similarity NPD7505 Discontinued
0.581 Remote Similarity NPD4519 Discontinued
0.581 Remote Similarity NPD4623 Approved
0.58 Remote Similarity NPD3732 Approved
0.5766 Remote Similarity NPD7614 Phase 1
0.5766 Remote Similarity NPD7839 Suspended
0.5741 Remote Similarity NPD6095 Approved
0.5741 Remote Similarity NPD6094 Approved
0.5739 Remote Similarity NPD2258 Approved
0.5739 Remote Similarity NPD2259 Approved
0.5714 Remote Similarity NPD6421 Discontinued
0.5688 Remote Similarity NPD5284 Approved
0.5688 Remote Similarity NPD5281 Approved
0.5686 Remote Similarity NPD4821 Approved
0.5686 Remote Similarity NPD4820 Approved
0.5686 Remote Similarity NPD4819 Approved
0.5686 Remote Similarity NPD4695 Discontinued
0.5686 Remote Similarity NPD4822 Approved
0.5686 Remote Similarity NPD4252 Approved
0.566 Remote Similarity NPD5786 Approved
0.5652 Remote Similarity NPD5091 Approved
0.5636 Remote Similarity NPD2251 Approved
0.5636 Remote Similarity NPD2252 Approved
0.5636 Remote Similarity NPD5778 Approved
0.5636 Remote Similarity NPD5779 Approved
0.5632 Remote Similarity NPD3196 Approved
0.5632 Remote Similarity NPD3194 Approved
0.5632 Remote Similarity NPD3195 Phase 2
0.5632 Remote Similarity NPD4266 Approved
0.5631 Remote Similarity NPD5369 Approved

Structure

External Identifiers

PubChem CID  
ChEMBL   CHEMBL3581257
ZINC  

Physicochemical Properties

Molecular Weight:  437.20
ALogP:  1.488
MLogP:  3.22
XLogP:  5.02
# Rotatable Bonds:  19
Polar Surface Area:  107.19
# H-Bond Aceptor:  6
# H-Bond Donor:  3
# Rings:  1
# Heavy Atoms:  30

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
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