Natural Product: NPC5485

Natural Product ID:  NPC5485
Common Name:   [(3R,5S,6R,7S,8E,10S,11S,14E)-6-Hydroxy-5,11,21-Trimethoxy-3,7,9,15-Tetramethyl-16,20,22-Trioxo-17-Azabicyclo[16.3.1]Docosa-1(21),8,14,18-Tetraen-10-Yl] Carbamate
IUPAC Name:   [(3R,5S,6R,7S,8E,10S,11S,14E)-6-hydroxy-5,11,21-trimethoxy-3,7,9,15-tetramethyl-16,20,22-trioxo-17-azabicyclo[16.3.1]docosa-1(21),8,14,18-tetraen-10-yl] carbamate
Synonyms:  
Molecular Formula:   C29H42N2O9
Standard InCHIKey:  JRZJKWGQFNTSRN-UTWVXPODSA-N
Standard InCHI:  InChI=1S/C29H42N2O9/c1-15-11-19-25(34)20(14-21(32)27(19)39-7)31-28(35)16(2)9-8-10-22(37-5)26(40-29(30)36)18(4)13-17(3)24(33)23(12-15)38-6/h9,13-15,17,22-24,26,33H,8,10-12H2,1-7H3,(H2,30,36)(H,31,35)/b16-9+,18-13+/t15-,17+,22+,23+,24-,26+/m1/s1
Canonical SMILES:  CO[C@H]1C[C@H](C)CC2=C(OC)C(=O)C=C(C2=O)N=C(O)/C(=C/CC[C@@H]([C@H](/C(=C/[C@@H]([C@H]1O)C)/C)OC(=N)O)OC)/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
NPO13391.37 Streptomyces hygroscopicus jcm 4427 Subspecies Streptomycetaceae Bacteria StreptomeDB*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT134 Cell Line SK-BR-3 Homo sapiens IC50 = 230 nM 7562911
NPT134 Cell Line SK-BR-3 Homo sapiens IC50 = 230 nM 7562912

  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 NPC5485 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
0.9811 High Similarity NPC7905
0.9811 High Similarity NPC315652
0.972 High Similarity NPC27413
0.972 High Similarity NPC59751
0.972 High Similarity NPC271621
0.9455 High Similarity NPC473808
0.9273 High Similarity NPC296361
0.9027 High Similarity NPC315915
0.8509 High Similarity NPC316325
0.8182 Intermediate Similarity NPC473249
0.7857 Intermediate Similarity NPC472616
0.7632 Intermediate Similarity NPC472615
0.7436 Intermediate Similarity NPC133729
0.7414 Intermediate Similarity NPC251330
0.7179 Intermediate Similarity NPC271269
0.7179 Intermediate Similarity NPC154601
0.7025 Intermediate Similarity NPC170375
0.6972 Remote Similarity NPC472614
0.6929 Remote Similarity NPC316249
0.6917 Remote Similarity NPC314361
0.687 Remote Similarity NPC472162
0.687 Remote Similarity NPC472166
0.6777 Remote Similarity NPC307903
0.6777 Remote Similarity NPC140251
0.6769 Remote Similarity NPC469494
0.6724 Remote Similarity NPC472167
0.6721 Remote Similarity NPC24389
0.672 Remote Similarity NPC471645
0.6696 Remote Similarity NPC189764
0.6696 Remote Similarity NPC205546
0.6696 Remote Similarity NPC50902
0.6696 Remote Similarity NPC233273
0.6694 Remote Similarity NPC469865
0.6667 Remote Similarity NPC472613
0.6638 Remote Similarity NPC175614
0.6637 Remote Similarity NPC471399
0.6614 Remote Similarity NPC476190
0.6612 Remote Similarity NPC472751
0.6612 Remote Similarity NPC472749
0.6609 Remote Similarity NPC121825
0.6585 Remote Similarity NPC133625
0.6579 Remote Similarity NPC472010
0.6577 Remote Similarity NPC472009
0.6538 Remote Similarity NPC469515
0.6532 Remote Similarity NPC122926
0.6532 Remote Similarity NPC113012
0.6529 Remote Similarity NPC472748
0.6522 Remote Similarity NPC469645
0.6522 Remote Similarity NPC469692
0.6518 Remote Similarity NPC472007
0.6504 Remote Similarity NPC475150
0.65 Remote Similarity NPC469598
0.65 Remote Similarity NPC128501
0.6493 Remote Similarity NPC477793
0.6493 Remote Similarity NPC329919
0.6491 Remote Similarity NPC166554
0.6491 Remote Similarity NPC265856
0.6475 Remote Similarity NPC469852
0.646 Remote Similarity NPC472008
0.646 Remote Similarity NPC116231
0.6455 Remote Similarity NPC477784
0.6455 Remote Similarity NPC477785
0.6455 Remote Similarity NPC477786
0.6452 Remote Similarity NPC473578
0.6446 Remote Similarity NPC474563
0.6446 Remote Similarity NPC472750
0.6446 Remote Similarity NPC472755
0.6446 Remote Similarity NPC472747
0.6444 Remote Similarity NPC110294
0.6441 Remote Similarity NPC20066
0.6441 Remote Similarity NPC265662
0.6429 Remote Similarity NPC472161
0.6423 Remote Similarity NPC469853
0.6418 Remote Similarity NPC68293
0.6418 Remote Similarity NPC262845
0.6396 Remote Similarity NPC70424
0.6396 Remote Similarity NPC243618
0.6387 Remote Similarity NPC300584
0.6387 Remote Similarity NPC161855
0.6379 Remote Similarity NPC189651
0.6379 Remote Similarity NPC475098
0.6372 Remote Similarity NPC300779
0.6364 Remote Similarity NPC477487
0.6364 Remote Similarity NPC473596
0.6357 Remote Similarity NPC475642
0.6357 Remote Similarity NPC230889
0.6356 Remote Similarity NPC288350
0.6356 Remote Similarity NPC173329
0.6355 Remote Similarity NPC473536
0.6341 Remote Similarity NPC201128
0.6325 Remote Similarity NPC65829
0.6325 Remote Similarity NPC116930
0.6316 Remote Similarity NPC53454
0.6316 Remote Similarity NPC106051
0.6306 Remote Similarity NPC471595
0.6299 Remote Similarity NPC476269
0.6296 Remote Similarity NPC231739
0.6283 Remote Similarity NPC472136
0.6283 Remote Similarity NPC261721
0.6281 Remote Similarity NPC128733
0.6281 Remote Similarity NPC175531
0.6281 Remote Similarity NPC46998
0.6281 Remote Similarity NPC313234
0.6281 Remote Similarity NPC133907
0.6281 Remote Similarity NPC110443
0.6281 Remote Similarity NPC185141
0.6269 Remote Similarity NPC204639
0.625 Remote Similarity NPC9868
0.625 Remote Similarity NPC161670
0.6239 Remote Similarity NPC472195
0.6239 Remote Similarity NPC472196
0.6239 Remote Similarity NPC238090
0.623 Remote Similarity NPC472754
0.6228 Remote Similarity NPC241054
0.6228 Remote Similarity NPC45409
0.622 Remote Similarity NPC29501
0.6218 Remote Similarity NPC473291
0.6218 Remote Similarity NPC180722
0.6218 Remote Similarity NPC165332
0.6218 Remote Similarity NPC195645
0.6216 Remote Similarity NPC474291
0.6207 Remote Similarity NPC475879
0.6207 Remote Similarity NPC474761
0.6207 Remote Similarity NPC145666
0.6207 Remote Similarity NPC232426
0.6207 Remote Similarity NPC476004
0.6207 Remote Similarity NPC281942
0.6207 Remote Similarity NPC477684
0.6204 Remote Similarity NPC471061
0.6202 Remote Similarity NPC472536
0.6202 Remote Similarity NPC103391
0.6202 Remote Similarity NPC476814
0.6202 Remote Similarity NPC476813
0.6195 Remote Similarity NPC77971
0.6195 Remote Similarity NPC137033
0.6195 Remote Similarity NPC471494
0.6194 Remote Similarity NPC16709
0.619 Remote Similarity NPC298484
0.619 Remote Similarity NPC175585
0.6186 Remote Similarity NPC477241
0.6186 Remote Similarity NPC5418
0.6186 Remote Similarity NPC159698
0.6174 Remote Similarity NPC475739
0.6174 Remote Similarity NPC472011
0.6172 Remote Similarity NPC66108
0.6172 Remote Similarity NPC317687
0.6167 Remote Similarity NPC266842
0.6167 Remote Similarity NPC167380
0.6167 Remote Similarity NPC239895
0.6165 Remote Similarity NPC475383
0.6165 Remote Similarity NPC156379
0.6154 Remote Similarity NPC141831
0.6154 Remote Similarity NPC472264
0.6154 Remote Similarity NPC219874
0.6154 Remote Similarity NPC146852
0.6154 Remote Similarity NPC471672
0.6148 Remote Similarity NPC472643
0.6148 Remote Similarity NPC316250
0.6148 Remote Similarity NPC472753
0.6148 Remote Similarity NPC469851
0.6147 Remote Similarity NPC478122
0.6147 Remote Similarity NPC475994
0.6143 Remote Similarity NPC78189
0.6142 Remote Similarity NPC476290
0.6142 Remote Similarity NPC477997
0.614 Remote Similarity NPC164393
0.614 Remote Similarity NPC315395
0.614 Remote Similarity NPC311163
0.614 Remote Similarity NPC316426
0.614 Remote Similarity NPC469483
0.6134 Remote Similarity NPC150041
0.6134 Remote Similarity NPC36954
0.6129 Remote Similarity NPC74035
0.6129 Remote Similarity NPC469958
0.6129 Remote Similarity NPC472756
0.6126 Remote Similarity NPC112868
0.6121 Remote Similarity NPC139418
0.6121 Remote Similarity NPC307092
0.6121 Remote Similarity NPC471054
0.6119 Remote Similarity NPC290261
0.6116 Remote Similarity NPC475653
0.6116 Remote Similarity NPC187268
0.6107 Remote Similarity NPC6531
0.6106 Remote Similarity NPC31086
0.6102 Remote Similarity NPC295204
0.6102 Remote Similarity NPC288240
0.6102 Remote Similarity NPC61275
0.6102 Remote Similarity NPC11456
0.6102 Remote Similarity NPC273579
0.6102 Remote Similarity NPC162205
0.6098 Remote Similarity NPC189609
0.6098 Remote Similarity NPC291500
0.6098 Remote Similarity NPC303653
0.6098 Remote Similarity NPC197835
0.6098 Remote Similarity NPC324017
0.6098 Remote Similarity NPC39996
0.6098 Remote Similarity NPC140591
0.6098 Remote Similarity NPC320019
0.6095 Remote Similarity NPC94743
0.6095 Remote Similarity NPC291062

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC5485 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
0.9252 High Similarity NPD7116 Clinical (unspecified phase)
0.8609 High Similarity NPD7299 Clinical (unspecified phase)
0.8509 High Similarity NPD7500 Approved
0.8462 Intermediate Similarity NPD7624 Clinical (unspecified phase)
0.8462 Intermediate Similarity NPD7623 Phase 3
0.8182 Intermediate Similarity NPD7747 Phase 1
0.8182 Intermediate Similarity NPD7746 Phase 1
0.8067 Intermediate Similarity NPD7739 Clinical (unspecified phase)
0.7025 Intermediate Similarity NPD7601 Clinical (unspecified phase)
0.6484 Remote Similarity NPD7505 Discontinued
0.6348 Remote Similarity NPD6698 Approved
0.6348 Remote Similarity NPD46 Approved
0.6306 Remote Similarity NPD6110 Phase 1
0.627 Remote Similarity NPD6421 Discontinued
0.6218 Remote Similarity NPD7839 Suspended
0.6204 Remote Similarity NPD4756 Discovery
0.619 Remote Similarity NPD6413 Approved
0.6159 Remote Similarity NPD6914 Discontinued
0.6074 Remote Similarity NPD7829 Approved
0.6074 Remote Similarity NPD7830 Approved
0.5985 Remote Similarity NPD4816 Clinical (unspecified phase)
0.5984 Remote Similarity NPD8029 Clinical (unspecified phase)
0.5956 Remote Similarity NPD7642 Approved
0.5944 Remote Similarity NPD8387 Clinical (unspecified phase)
0.5942 Remote Similarity NPD8074 Phase 3
0.594 Remote Similarity NPD7641 Discontinued
0.5932 Remote Similarity NPD5785 Approved
0.5926 Remote Similarity NPD8444 Approved
0.592 Remote Similarity NPD2259 Approved
0.592 Remote Similarity NPD2258 Approved
0.5891 Remote Similarity NPD6420 Discontinued
0.5887 Remote Similarity NPD7260 Phase 2
0.5882 Remote Similarity NPD8080 Discontinued
0.5877 Remote Similarity NPD7154 Phase 3
0.5874 Remote Similarity NPD8415 Approved
0.5865 Remote Similarity NPD3704 Approved
0.5859 Remote Similarity NPD6686 Approved
0.5846 Remote Similarity NPD8413 Clinical (unspecified phase)
0.5798 Remote Similarity NPD7838 Discovery
0.5781 Remote Similarity NPD7899 Clinical (unspecified phase)
0.5776 Remote Similarity NPD5363 Approved
0.5755 Remote Similarity NPD8273 Phase 1
0.575 Remote Similarity NPD7983 Approved
0.5734 Remote Similarity NPD6845 Suspended
0.5714 Remote Similarity NPD6108 Clinical (unspecified phase)
0.5693 Remote Similarity NPD8274 Clinical (unspecified phase)
0.568 Remote Similarity NPD6404 Discontinued
0.5669 Remote Similarity NPD1407 Approved
0.5664 Remote Similarity NPD2101 Approved
0.5649 Remote Similarity NPD6371 Approved
0.563 Remote Similarity NPD7115 Discovery
0.5614 Remote Similarity NPD4695 Discontinued
0.5603 Remote Similarity NPD5362 Discontinued
0.56 Remote Similarity NPD4225 Approved

Structure

External Identifiers

PubChem CID   15222269
ChEMBL   CHEMBL340169
ZINC  

Physicochemical Properties

Molecular Weight:  562.29
ALogP:  1.422
MLogP:  3.44
XLogP:  2.206
# Rotatable Bonds:  15
Polar Surface Area:  167.96
# H-Bond Aceptor:  11
# H-Bond Donor:  4
# Rings:  2
# Heavy Atoms:  40

Download Data

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Structure MOL file  
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