Natural Product: NPC50520

Natural Product ID:  NPC50520
Common Name:   Minutissamide B
IUPAC Name:   2-[(3S,6S,9R,12S,15E,18S,21E,24S,27R,28R,31S)-3,18-bis(2-amino-2-oxoethyl)-28-[(2S)-10-chlorodecan-2-yl]-15,21-di(ethylidene)-27-hydroxy-6-[(1R)-1-hydroxyethyl]-4,9-dimethyl-2,5,8,11,14,17,20,23,26,30-decaoxo-24-propan-2-yl-1,4,7,10,13,16,19,22,25,29-decazabicyclo[29.3.0]tetratriacontan-12-yl]acetamide
Synonyms:   Minutissamide B
Molecular Formula:   C51H82ClN13O15
Standard InCHIKey:  BVPWTFZHTABZAH-IXKBYUEASA-N
Standard InCHI:  InChI=1S/C51H82ClN13O15/c1-9-29-43(72)59-31(22-35(53)67)45(74)56-27(6)42(71)63-40(28(7)66)51(80)64(8)34(24-37(55)69)50(79)65-21-17-19-33(65)47(76)62-39(26(5)18-15-13-11-12-14-16-20-52)41(70)49(78)61-38(25(3)4)48(77)58-30(10-2)44(73)60-32(23-36(54)68)46(75)57-29/h9-10,25-28,31-34,38-41,66,70H,11-24H2,1-8H3,(H2,53,67)(H2,54,68)(H2,55,69)(H,56,74)(H,57,75)(H,58,77)(H,59,72)(H,60,73)(H,61,78)(H,62,76)(H,63,71)/b29-9+,30-10+/t26-,27+,28+,31-,32-,33-,34-,38-,39+,40-,41+/m0/s1
Canonical SMILES:  ClCCCCCCCC[C@@H]([C@H]1N=C(O)[C@@H]2CCCN2C(=O)[C@H](CC(=N)O)N(C)C(=O)[C@@H](N=C(O)[C@@H](C)N=C(O)[C@@H](N=C(/C(=CC)/N=C([C@@H](N=C(/C(=CC)/N=C([C@@H](N=C([C@@H]1O)O)C(C)C)O)O)CC(=N)O)O)O)CC(=N)O)[C@H](O)C)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
NPO28834 Anabaena minutissima Species Nostocaceae Bacteria PMID[21699148]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT139 Cell Line HT-29 Homo sapiens IC50 = 20000 nM 21699148

  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 NPC50520 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
0.9492 High Similarity NPC470655
0.9492 High Similarity NPC470651
0.9381 High Similarity NPC296043
0.9298 High Similarity NPC329216
0.8983 High Similarity NPC160688
0.8898 High Similarity NPC470652
0.8607 High Similarity NPC470654
0.8607 High Similarity NPC470653
0.8607 High Similarity NPC470650
0.7333 Intermediate Similarity NPC476877
0.7213 Intermediate Similarity NPC476876
0.7099 Intermediate Similarity NPC315188
0.6975 Remote Similarity NPC47076
0.6975 Remote Similarity NPC134504
0.6935 Remote Similarity NPC241394
0.6929 Remote Similarity NPC476875
0.6855 Remote Similarity NPC128303
0.6833 Remote Similarity NPC473597
0.6667 Remote Similarity NPC475637
0.6562 Remote Similarity NPC207820
0.6444 Remote Similarity NPC469899
0.6387 Remote Similarity NPC275715
0.6324 Remote Similarity NPC477237
0.632 Remote Similarity NPC220234
0.6316 Remote Similarity NPC476243
0.6316 Remote Similarity NPC476156
0.6316 Remote Similarity NPC476137
0.6316 Remote Similarity NPC476117
0.6308 Remote Similarity NPC171734
0.6306 Remote Similarity NPC316244
0.6261 Remote Similarity NPC476302
0.6232 Remote Similarity NPC477238
0.6228 Remote Similarity NPC31756
0.6214 Remote Similarity NPC36254
0.6205 Remote Similarity NPC477462
0.6187 Remote Similarity NPC273185
0.6183 Remote Similarity NPC67009
0.6148 Remote Similarity NPC472536
0.6148 Remote Similarity NPC103391
0.6094 Remote Similarity NPC188785
0.609 Remote Similarity NPC7817
0.609 Remote Similarity NPC251122
0.609 Remote Similarity NPC475168
0.608 Remote Similarity NPC469739
0.6074 Remote Similarity NPC471202
0.6074 Remote Similarity NPC63191
0.6068 Remote Similarity NPC184473
0.6051 Remote Similarity NPC315809
0.6051 Remote Similarity NPC314050
0.6047 Remote Similarity NPC301148
0.6047 Remote Similarity NPC5864
0.6047 Remote Similarity NPC124554
0.6047 Remote Similarity NPC314387
0.6026 Remote Similarity NPC2501
0.6014 Remote Similarity NPC287401
0.6014 Remote Similarity NPC477400
0.6 Remote Similarity NPC477539
0.5984 Remote Similarity NPC322966
0.5983 Remote Similarity NPC470783
0.5975 Remote Similarity NPC470902
0.5968 Remote Similarity NPC471098
0.5968 Remote Similarity NPC315237
0.5968 Remote Similarity NPC62263
0.5968 Remote Similarity NPC173763
0.5963 Remote Similarity NPC197743
0.5963 Remote Similarity NPC297145
0.5959 Remote Similarity NPC120335
0.5954 Remote Similarity NPC124549
0.5944 Remote Similarity NPC309525
0.5938 Remote Similarity NPC475440
0.5932 Remote Similarity NPC53858
0.5932 Remote Similarity NPC84128
0.5923 Remote Similarity NPC475149
0.5923 Remote Similarity NPC471097
0.5921 Remote Similarity NPC477401
0.5921 Remote Similarity NPC477399
0.5912 Remote Similarity NPC122590
0.5903 Remote Similarity NPC473249
0.5893 Remote Similarity NPC328494
0.5891 Remote Similarity NPC475791
0.5891 Remote Similarity NPC13175
0.5887 Remote Similarity NPC474576
0.5882 Remote Similarity NPC469427
0.5882 Remote Similarity NPC469426
0.5878 Remote Similarity NPC198344
0.5833 Remote Similarity NPC472351
0.5833 Remote Similarity NPC314358
0.5833 Remote Similarity NPC323720
0.5817 Remote Similarity NPC476259
0.5814 Remote Similarity NPC475758
0.5808 Remote Similarity NPC209463
0.5806 Remote Similarity NPC475801
0.5806 Remote Similarity NPC52748
0.5806 Remote Similarity NPC474593
0.5798 Remote Similarity NPC284456
0.5798 Remote Similarity NPC6902
0.5782 Remote Similarity NPC319766
0.5779 Remote Similarity NPC71866
0.5779 Remote Similarity NPC309450
0.5779 Remote Similarity NPC304299
0.5779 Remote Similarity NPC475266
0.5779 Remote Similarity NPC247776
0.5779 Remote Similarity NPC475278
0.5778 Remote Similarity NPC133729
0.5769 Remote Similarity NPC315266
0.5769 Remote Similarity NPC233932
0.5769 Remote Similarity NPC313867
0.5769 Remote Similarity NPC316008
0.575 Remote Similarity NPC477730
0.5741 Remote Similarity NPC244509
0.5738 Remote Similarity NPC323662
0.5732 Remote Similarity NPC469898
0.5726 Remote Similarity NPC155230
0.5705 Remote Similarity NPC315283
0.5705 Remote Similarity NPC314388
0.5694 Remote Similarity NPC16709
0.569 Remote Similarity NPC470782
0.568 Remote Similarity NPC477729
0.5678 Remote Similarity NPC312315
0.5676 Remote Similarity NPC313657
0.5652 Remote Similarity NPC478024
0.5652 Remote Similarity NPC162104
0.5652 Remote Similarity NPC314550
0.5649 Remote Similarity NPC315848
0.5649 Remote Similarity NPC315210
0.5641 Remote Similarity NPC176226
0.564 Remote Similarity NPC471165
0.5636 Remote Similarity NPC244336
0.5635 Remote Similarity NPC477538
0.5616 Remote Similarity NPC46427
0.5608 Remote Similarity NPC313962
0.5604 Remote Similarity NPC328763
0.5602 Remote Similarity NPC114806

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC50520 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
0.6696 Remote Similarity NPD3723 Clinical (unspecified phase)
0.6341 Remote Similarity NPD7841 Clinical (unspecified phase)
0.624 Remote Similarity NPD8038 Phase 2
0.6148 Remote Similarity NPD7915 Approved
0.6148 Remote Similarity NPD7916 Approved
0.6134 Remote Similarity NPD7760 Phase 2
0.6134 Remote Similarity NPD7759 Phase 2
0.6047 Remote Similarity NPD3182 Approved
0.6047 Remote Similarity NPD3185 Approved
0.6047 Remote Similarity NPD3183 Approved
0.6047 Remote Similarity NPD3184 Approved
0.6033 Remote Similarity NPD3177 Phase 3
0.6016 Remote Similarity NPD4780 Clinical (unspecified phase)
0.6016 Remote Similarity NPD4261 Phase 1
0.6 Remote Similarity NPD6122 Discontinued
0.5932 Remote Similarity NPD2683 Discontinued
0.5903 Remote Similarity NPD7747 Phase 1
0.5903 Remote Similarity NPD7746 Phase 1
0.5852 Remote Similarity NPD3188 Approved
0.5789 Remote Similarity NPD8173 Phase 2
0.5789 Remote Similarity NPD8172 Phase 2
0.5714 Remote Similarity NPD7763 Phase 2
0.5714 Remote Similarity NPD7762 Phase 2
0.5616 Remote Similarity NPD3677 Clinical (unspecified phase)
0.5613 Remote Similarity NPD8384 Approved

Structure

External Identifiers

PubChem CID   53467209
ChEMBL   CHEMBL1814282
ZINC  

Physicochemical Properties

Molecular Weight:  1151.57
ALogP:  -3.9018
MLogP:  3.88
XLogP:  3.392
# Rotatable Bonds:  39
Polar Surface Area:  474.04
# H-Bond Aceptor:  28
# H-Bond Donor:  16
# Rings:  2
# Heavy Atoms:  80

Download Data

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Structure MOL file  
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Biological Activities  
Similar NPs/Drugs