Natural Product: NPC472614

Natural Product ID:  NPC472614
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C23H33NO5
Standard InCHIKey:  STIOSLNPZYMIHR-DCSLBIALSA-N
Standard InCHI:  InChI=1S/C23H33NO5/c1-16(2)13-18(4)14-17(3)8-9-21(26)24-19-15-23(29,12-10-20(19)25)11-6-5-7-22(27)28/h8-10,12-13,15,17-18,29H,5-7,11,14H2,1-4H3,(H,24,26)(H,27,28)/b9-8+/t17-,18+,23+/m1/s1
Canonical SMILES:  OC(=O)CCCC[C@]1(O)C=CC(=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
NPT111 Cell Line K562 Homo sapiens IC50 > 100000 nM DrugMatrix in vitro pharmacology data
NPT2 Others Unspecified IC50 = 27000 nM DrugMatrix in vitro pharmacology data
NPT393 Cell Line HCT-116 Homo sapiens IC50 = 55000 nM 14698179
NPT81 Cell Line A549 Homo sapiens IC50 = 82000 nM 14698179
NPT82 Cell Line MDA-MB-231 Homo sapiens IC50 = 27000 nM 21053938
NPT2 Others Unspecified IC50 = 56000 nM 15013012

  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 NPC472614 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 NPC472613
0.8351 Intermediate Similarity NPC472615
0.8061 Intermediate Similarity NPC472616
0.75 Intermediate Similarity NPC314854
0.75 Intermediate Similarity NPC313911
0.7143 Intermediate Similarity NPC116930
0.7108 Intermediate Similarity NPC142423
0.7108 Intermediate Similarity NPC308294
0.7075 Intermediate Similarity NPC133729
0.7064 Intermediate Similarity NPC471645
0.7 Intermediate Similarity NPC192006
0.6989 Remote Similarity NPC471595
0.6972 Remote Similarity NPC5485
0.6937 Remote Similarity NPC271621
0.6937 Remote Similarity NPC316325
0.6937 Remote Similarity NPC59751
0.6937 Remote Similarity NPC27413
0.6923 Remote Similarity NPC469617
0.6905 Remote Similarity NPC322035
0.6905 Remote Similarity NPC100719
0.6905 Remote Similarity NPC166791
0.6897 Remote Similarity NPC288667
0.6887 Remote Similarity NPC251330
0.6875 Remote Similarity NPC476409
0.686 Remote Similarity NPC67608
0.686 Remote Similarity NPC469914
0.6847 Remote Similarity NPC315652
0.6847 Remote Similarity NPC7905
0.6827 Remote Similarity NPC469598
0.6809 Remote Similarity NPC49019
0.6792 Remote Similarity NPC154601
0.6792 Remote Similarity NPC271269
0.6765 Remote Similarity NPC265662
0.6754 Remote Similarity NPC473808
0.6744 Remote Similarity NPC476614
0.6735 Remote Similarity NPC262043
0.6703 Remote Similarity NPC97377
0.6702 Remote Similarity NPC85772
0.6667 Remote Similarity NPC261380
0.6667 Remote Similarity NPC472327
0.6633 Remote Similarity NPC72397
0.6633 Remote Similarity NPC48107
0.6632 Remote Similarity NPC97913
0.663 Remote Similarity NPC179028
0.663 Remote Similarity NPC471409
0.663 Remote Similarity NPC476627
0.663 Remote Similarity NPC121200
0.663 Remote Similarity NPC74410
0.663 Remote Similarity NPC231739
0.663 Remote Similarity NPC198240
0.663 Remote Similarity NPC275494
0.663 Remote Similarity NPC169095
0.6628 Remote Similarity NPC278895
0.6607 Remote Similarity NPC476813
0.6607 Remote Similarity NPC476814
0.6604 Remote Similarity NPC474563
0.66 Remote Similarity NPC204341
0.6598 Remote Similarity NPC234038
0.6598 Remote Similarity NPC472869
0.6596 Remote Similarity NPC278459
0.6596 Remote Similarity NPC325031
0.6593 Remote Similarity NPC279537
0.6593 Remote Similarity NPC180886
0.6591 Remote Similarity NPC67183
0.6585 Remote Similarity NPC274927
0.6585 Remote Similarity NPC106851
0.6566 Remote Similarity NPC36668
0.6566 Remote Similarity NPC118011
0.6562 Remote Similarity NPC164577
0.6562 Remote Similarity NPC472865
0.6559 Remote Similarity NPC472013
0.6559 Remote Similarity NPC471597
0.6559 Remote Similarity NPC476624
0.6556 Remote Similarity NPC227396
0.6543 Remote Similarity NPC283502
0.6542 Remote Similarity NPC469958
0.6538 Remote Similarity NPC234542
0.6535 Remote Similarity NPC476416
0.6531 Remote Similarity NPC136948
0.6522 Remote Similarity NPC472014
0.6522 Remote Similarity NPC316324
0.6522 Remote Similarity NPC281296
0.6522 Remote Similarity NPC61952
0.6522 Remote Similarity NPC471061
0.6517 Remote Similarity NPC67076
0.6517 Remote Similarity NPC319163
0.6517 Remote Similarity NPC29328
0.6514 Remote Similarity NPC307903
0.6514 Remote Similarity NPC140251
0.6512 Remote Similarity NPC187315
0.6505 Remote Similarity NPC175614
0.6505 Remote Similarity NPC123141
0.65 Remote Similarity NPC476437
0.65 Remote Similarity NPC476369
0.6495 Remote Similarity NPC125290
0.6495 Remote Similarity NPC28887
0.6489 Remote Similarity NPC271104
0.6486 Remote Similarity NPC170375
0.6484 Remote Similarity NPC169056
0.6484 Remote Similarity NPC244166
0.6484 Remote Similarity NPC166018
0.6484 Remote Similarity NPC225665
0.6484 Remote Similarity NPC476346
0.6484 Remote Similarity NPC199445
0.6477 Remote Similarity NPC143396
0.6476 Remote Similarity NPC473224
0.6465 Remote Similarity NPC117122
0.6465 Remote Similarity NPC472870
0.6463 Remote Similarity NPC34416
0.6458 Remote Similarity NPC477784
0.6458 Remote Similarity NPC477785
0.6458 Remote Similarity NPC477786
0.6452 Remote Similarity NPC267231
0.6452 Remote Similarity NPC475994
0.6452 Remote Similarity NPC108816
0.6452 Remote Similarity NPC93763
0.6444 Remote Similarity NPC35656
0.6442 Remote Similarity NPC476344
0.6436 Remote Similarity NPC474018
0.6436 Remote Similarity NPC473986
0.6435 Remote Similarity NPC296361
0.6429 Remote Similarity NPC40082
0.6429 Remote Similarity NPC315395
0.6429 Remote Similarity NPC472009
0.6429 Remote Similarity NPC476982
0.6429 Remote Similarity NPC273614
0.6429 Remote Similarity NPC316426
0.6417 Remote Similarity NPC473249
0.6413 Remote Similarity NPC40353
0.6413 Remote Similarity NPC151622
0.6413 Remote Similarity NPC7629
0.6413 Remote Similarity NPC472305
0.641 Remote Similarity NPC315915
0.6408 Remote Similarity NPC150041
0.64 Remote Similarity NPC212598
0.64 Remote Similarity NPC310236
0.6395 Remote Similarity NPC61473
0.6392 Remote Similarity NPC196487
0.6392 Remote Similarity NPC19849
0.6392 Remote Similarity NPC472864
0.6392 Remote Similarity NPC243618
0.6392 Remote Similarity NPC476412
0.6392 Remote Similarity NPC14575
0.6392 Remote Similarity NPC70424
0.6383 Remote Similarity NPC113363
0.6374 Remote Similarity NPC213223
0.6374 Remote Similarity NPC160540
0.6373 Remote Similarity NPC131840
0.6364 Remote Similarity NPC160138
0.6364 Remote Similarity NPC472007
0.6364 Remote Similarity NPC236618
0.6354 Remote Similarity NPC238991
0.6354 Remote Similarity NPC302661
0.6353 Remote Similarity NPC477707
0.6344 Remote Similarity NPC165711
0.6344 Remote Similarity NPC34110
0.6344 Remote Similarity NPC107668
0.6337 Remote Similarity NPC471399
0.6337 Remote Similarity NPC166554
0.6337 Remote Similarity NPC472866
0.6337 Remote Similarity NPC144133
0.6337 Remote Similarity NPC473448
0.6337 Remote Similarity NPC145666
0.6337 Remote Similarity NPC265856
0.6337 Remote Similarity NPC179394
0.6333 Remote Similarity NPC126061
0.6327 Remote Similarity NPC476628
0.6327 Remote Similarity NPC474537
0.6327 Remote Similarity NPC29447
0.6327 Remote Similarity NPC269638
0.6327 Remote Similarity NPC137033
0.6322 Remote Similarity NPC197089
0.6322 Remote Similarity NPC137163
0.6316 Remote Similarity NPC160582
0.6311 Remote Similarity NPC476415
0.6311 Remote Similarity NPC65829
0.6311 Remote Similarity NPC477290
0.631 Remote Similarity NPC235242
0.631 Remote Similarity NPC251042
0.631 Remote Similarity NPC122521
0.631 Remote Similarity NPC174447
0.6306 Remote Similarity NPC175585
0.6304 Remote Similarity NPC476795
0.63 Remote Similarity NPC104560
0.63 Remote Similarity NPC193843
0.63 Remote Similarity NPC472008
0.63 Remote Similarity NPC473658
0.63 Remote Similarity NPC249889
0.63 Remote Similarity NPC26078
0.6292 Remote Similarity NPC136473
0.6289 Remote Similarity NPC297398
0.6289 Remote Similarity NPC279639
0.6289 Remote Similarity NPC310470
0.6289 Remote Similarity NPC250315
0.6289 Remote Similarity NPC3856
0.6289 Remote Similarity NPC16488
0.6283 Remote Similarity NPC469865
0.6279 Remote Similarity NPC234767
0.6279 Remote Similarity NPC7029
0.6279 Remote Similarity NPC150162

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC472614 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
0.7264 Intermediate Similarity NPD7116 Clinical (unspecified phase)
0.6961 Remote Similarity NPD6404 Discontinued
0.6937 Remote Similarity NPD7500 Approved
0.6706 Remote Similarity NPD7331 Phase 2
0.6696 Remote Similarity NPD7739 Clinical (unspecified phase)
0.6638 Remote Similarity NPD7623 Phase 3
0.6638 Remote Similarity NPD7624 Clinical (unspecified phase)
0.6606 Remote Similarity NPD6413 Approved
0.6522 Remote Similarity NPD4756 Discovery
0.6495 Remote Similarity NPD5363 Approved
0.6486 Remote Similarity NPD7601 Clinical (unspecified phase)
0.6417 Remote Similarity NPD7747 Phase 1
0.6417 Remote Similarity NPD7746 Phase 1
0.6395 Remote Similarity NPD7341 Phase 2
0.6277 Remote Similarity NPD5784 Clinical (unspecified phase)
0.6186 Remote Similarity NPD7299 Clinical (unspecified phase)
0.6186 Remote Similarity NPD4269 Approved
0.6186 Remote Similarity NPD4270 Approved
0.6176 Remote Similarity NPD5785 Approved
0.6163 Remote Similarity NPD2664 Clinical (unspecified phase)
0.6122 Remote Similarity NPD5362 Discontinued
0.6122 Remote Similarity NPD7154 Phase 3
0.6106 Remote Similarity NPD6420 Discontinued
0.6105 Remote Similarity NPD3732 Approved
0.61 Remote Similarity NPD4519 Discontinued
0.61 Remote Similarity NPD4623 Approved
0.6068 Remote Similarity NPD7505 Discontinued
0.6038 Remote Similarity NPD7614 Phase 1
0.6038 Remote Similarity NPD7839 Suspended
0.6019 Remote Similarity NPD6095 Approved
0.6019 Remote Similarity NPD6094 Approved
0.6 Remote Similarity NPD2258 Approved
0.6 Remote Similarity NPD2259 Approved
0.5979 Remote Similarity NPD4821 Approved
0.5979 Remote Similarity NPD4820 Approved
0.5979 Remote Similarity NPD4822 Approved
0.5979 Remote Similarity NPD4819 Approved
0.5979 Remote Similarity NPD4695 Discontinued
0.5979 Remote Similarity NPD4252 Approved
0.5976 Remote Similarity NPD3195 Phase 2
0.5976 Remote Similarity NPD4266 Approved
0.5976 Remote Similarity NPD3196 Approved
0.5976 Remote Similarity NPD3194 Approved
0.5965 Remote Similarity NPD6421 Discontinued
0.5962 Remote Similarity NPD5281 Approved
0.5962 Remote Similarity NPD5284 Approved
0.5941 Remote Similarity NPD5786 Approved
0.5918 Remote Similarity NPD5369 Approved
0.5905 Remote Similarity NPD2252 Approved
0.5905 Remote Similarity NPD5778 Approved
0.5905 Remote Similarity NPD2251 Approved
0.5905 Remote Similarity NPD5779 Approved
0.5865 Remote Similarity NPD6698 Approved
0.5865 Remote Similarity NPD46 Approved
0.5854 Remote Similarity NPD3172 Approved
0.5816 Remote Similarity NPD5368 Approved
0.581 Remote Similarity NPD7515 Phase 2
0.58 Remote Similarity NPD5332 Approved
0.58 Remote Similarity NPD5331 Approved
0.58 Remote Similarity NPD3527 Clinical (unspecified phase)
0.5789 Remote Similarity NPD8039 Approved
0.5784 Remote Similarity NPD5690 Phase 2
0.5778 Remote Similarity NPD6108 Clinical (unspecified phase)
0.5776 Remote Similarity NPD1719 Phase 1
0.5773 Remote Similarity NPD4268 Approved
0.5773 Remote Similarity NPD4271 Approved
0.5769 Remote Similarity NPD7285 Clinical (unspecified phase)
0.5758 Remote Similarity NPD4790 Discontinued
0.5755 Remote Similarity NPD5781 Clinical (unspecified phase)
0.5747 Remote Similarity NPD4246 Clinical (unspecified phase)
0.5741 Remote Similarity NPD4228 Discovery
0.5728 Remote Similarity NPD3573 Approved
0.5714 Remote Similarity NPD4096 Approved
0.5701 Remote Similarity NPD5122 Clinical (unspecified phase)
0.5701 Remote Similarity NPD7748 Approved
0.5701 Remote Similarity NPD5769 Clinical (unspecified phase)
0.57 Remote Similarity NPD4223 Phase 3
0.57 Remote Similarity NPD6435 Approved
0.57 Remote Similarity NPD4752 Clinical (unspecified phase)
0.57 Remote Similarity NPD4221 Approved
0.5691 Remote Similarity NPD2838 Clinical (unspecified phase)
0.5688 Remote Similarity NPD6084 Phase 2
0.5688 Remote Similarity NPD6083 Phase 2
0.5686 Remote Similarity NPD5329 Approved
0.5686 Remote Similarity NPD1694 Approved
0.5682 Remote Similarity NPD4194 Approved
0.5682 Remote Similarity NPD4191 Approved
0.5682 Remote Similarity NPD4192 Approved
0.5682 Remote Similarity NPD4193 Approved
0.566 Remote Similarity NPD7983 Approved
0.5657 Remote Similarity NPD5790 Clinical (unspecified phase)
0.5648 Remote Similarity NPD5695 Phase 3
0.5636 Remote Similarity NPD8029 Clinical (unspecified phase)
0.5631 Remote Similarity NPD3574 Clinical (unspecified phase)
0.5619 Remote Similarity NPD6904 Approved
0.5619 Remote Similarity NPD6080 Approved
0.5619 Remote Similarity NPD6673 Approved
0.5619 Remote Similarity NPD5764 Clinical (unspecified phase)
0.5619 Remote Similarity NPD6101 Approved
0.561 Remote Similarity NPD29 Approved
0.561 Remote Similarity NPD28 Approved

Structure

External Identifiers

PubChem CID  
ChEMBL   CHEMBL3581258
ZINC  

Physicochemical Properties

Molecular Weight:  403.24
ALogP:  1.0126
MLogP:  3.33
XLogP:  4.443
# Rotatable Bonds:  18
Polar Surface Area:  107.19
# H-Bond Aceptor:  6
# H-Bond Donor:  3
# Rings:  1
# Heavy Atoms:  29

Download Data

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