Natural Product: NPC124072

Natural Product ID:  NPC124072
Common Name:   [(1R)-1-[(5R)-4-Bromo-5-(Dibromomethyl)-5-Methoxy-2-Oxofuran-3-Yl]Butyl] Acetate
IUPAC Name:   [(1R)-1-[(5R)-4-bromo-5-(dibromomethyl)-5-methoxy-2-oxofuran-3-yl]butyl] acetate
Synonyms:  
Molecular Formula:   C12H15Br3O5
Standard InCHIKey:  MSGJXJIOEUCWTA-JMCQJSRRSA-N
Standard InCHI:  InChI=1S/C12H15Br3O5/c1-4-5-7(19-6(2)16)8-9(13)12(18-3,11(14)15)20-10(8)17/h7,11H,4-5H2,1-3H3/t7-,12-/m1/s1
Canonical SMILES:  CCC[C@H](C1=C(Br)[C@](OC1=O)(OC)C(Br)Br)OC(=O)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
NPO14524 Delisea pulchra Species Bonnemaisoniaceae Eukaryota PMID[16933872]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT133 Cell Line ZR-75-1 Homo sapiens ED50 = 3.8 ug/ml 23691978
NPT91 Cell Line KB Homo sapiens ED50 = 6.1 ug/ml PubChem BioAssay data set
NPT91 Cell Line KB Homo sapiens ED50 = 6.1 ug/ml 26073007
NPT3085 Organism Penicillium oxalicum Penicillium oxalicum IZ = 9 mm 12502308
NPT858 Cell Line LNCaP Homo sapiens ED50 = 4.5 ug/ml 20524638
NPT2 Others Unspecified Activity = 87.5 % Open TG-GATES in vivo data: Biochemistry
NPT91 Cell Line KB Homo sapiens ED50 = 5.3 ug/ml 26526729
NPT3085 Organism Penicillium oxalicum Penicillium oxalicum IZ = 8 mm 16921367
NPT2 Others Unspecified Ratio IC50 = 2 26750258
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 > 10 ug/ml 17064068
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 3.8 ug/ml 17064068
NPT1034 Cell Line Lu1 Homo sapiens ED50 > 20 ug/ml 18841903
NPT3085 Organism Penicillium oxalicum Penicillium oxalicum IZ = 4 mm 19331379

  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 NPC124072 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
1.0 High Similarity NPC269103
0.9552 High Similarity NPC299932
0.9552 High Similarity NPC475113
0.9143 High Similarity NPC188354
0.9091 High Similarity NPC475110
0.8857 High Similarity NPC112983
0.8857 High Similarity NPC162571
0.8841 High Similarity NPC494
0.8649 High Similarity NPC85743
0.8649 High Similarity NPC102065
0.8219 Intermediate Similarity NPC146583
0.8133 Intermediate Similarity NPC225022
0.8133 Intermediate Similarity NPC238554
0.8108 Intermediate Similarity NPC177030
0.7857 Intermediate Similarity NPC173409
0.7857 Intermediate Similarity NPC53136
0.7826 Intermediate Similarity NPC217537
0.7564 Intermediate Similarity NPC24827
0.7564 Intermediate Similarity NPC228902
0.7375 Intermediate Similarity NPC286816
0.7375 Intermediate Similarity NPC199134
0.7273 Intermediate Similarity NPC144419
0.7125 Intermediate Similarity NPC10572
0.6933 Remote Similarity NPC248125
0.6875 Remote Similarity NPC329826
0.6875 Remote Similarity NPC469414
0.6753 Remote Similarity NPC218477
0.6753 Remote Similarity NPC470032
0.6709 Remote Similarity NPC84038
0.6709 Remote Similarity NPC133098
0.6667 Remote Similarity NPC47653
0.6625 Remote Similarity NPC474705
0.6623 Remote Similarity NPC203335
0.6622 Remote Similarity NPC151648
0.6585 Remote Similarity NPC271986
0.6552 Remote Similarity NPC41856
0.6543 Remote Similarity NPC474758
0.6538 Remote Similarity NPC280374
0.6512 Remote Similarity NPC11383
0.6512 Remote Similarity NPC310450
0.6512 Remote Similarity NPC474959
0.6512 Remote Similarity NPC475046
0.6506 Remote Similarity NPC68156
0.65 Remote Similarity NPC186531
0.6437 Remote Similarity NPC284472
0.6437 Remote Similarity NPC475947
0.6437 Remote Similarity NPC286770
0.6437 Remote Similarity NPC229799
0.6429 Remote Similarity NPC475699
0.6429 Remote Similarity NPC473784
0.6386 Remote Similarity NPC123360
0.6364 Remote Similarity NPC131174
0.6364 Remote Similarity NPC476589
0.6353 Remote Similarity NPC473981
0.6353 Remote Similarity NPC178277
0.6353 Remote Similarity NPC473980
0.6351 Remote Similarity NPC286189
0.6341 Remote Similarity NPC259599
0.6341 Remote Similarity NPC476355
0.6341 Remote Similarity NPC15499
0.6341 Remote Similarity NPC117746
0.6341 Remote Similarity NPC294434
0.6322 Remote Similarity NPC8161
0.6316 Remote Similarity NPC68110
0.631 Remote Similarity NPC57744
0.6277 Remote Similarity NPC471496
0.6265 Remote Similarity NPC329852
0.625 Remote Similarity NPC476591
0.625 Remote Similarity NPC88877
0.6235 Remote Similarity NPC128276
0.6222 Remote Similarity NPC469483
0.6211 Remote Similarity NPC473334
0.6207 Remote Similarity NPC275507
0.6207 Remote Similarity NPC471325
0.6203 Remote Similarity NPC194871
0.6163 Remote Similarity NPC150646
0.6163 Remote Similarity NPC270126
0.6163 Remote Similarity NPC471299
0.6163 Remote Similarity NPC99651
0.6154 Remote Similarity NPC282760
0.6154 Remote Similarity NPC182794
0.6154 Remote Similarity NPC133904
0.6154 Remote Similarity NPC470123
0.6146 Remote Similarity NPC240673
0.6146 Remote Similarity NPC17578
0.6145 Remote Similarity NPC140287
0.6136 Remote Similarity NPC475690
0.6129 Remote Similarity NPC475879
0.6125 Remote Similarity NPC276290
0.6125 Remote Similarity NPC470256
0.6125 Remote Similarity NPC474823
0.6118 Remote Similarity NPC97516
0.6118 Remote Similarity NPC171204
0.6118 Remote Similarity NPC476028
0.6118 Remote Similarity NPC141789
0.6118 Remote Similarity NPC474760
0.6111 Remote Similarity NPC469570
0.6111 Remote Similarity NPC48210
0.6111 Remote Similarity NPC470755
0.6105 Remote Similarity NPC475832
0.6105 Remote Similarity NPC475927
0.6105 Remote Similarity NPC474555
0.6104 Remote Similarity NPC474774
0.6098 Remote Similarity NPC163003
0.6092 Remote Similarity NPC223904
0.6092 Remote Similarity NPC281132
0.6087 Remote Similarity NPC471047
0.6087 Remote Similarity NPC475906
0.6087 Remote Similarity NPC469653
0.6087 Remote Similarity NPC475902
0.6087 Remote Similarity NPC469631
0.6087 Remote Similarity NPC469628
0.6076 Remote Similarity NPC284447
0.6071 Remote Similarity NPC161038
0.6053 Remote Similarity NPC79756
0.6049 Remote Similarity NPC107130
0.6049 Remote Similarity NPC475004
0.6047 Remote Similarity NPC299235
0.6047 Remote Similarity NPC253749
0.6047 Remote Similarity NPC93763
0.6047 Remote Similarity NPC108816
0.6044 Remote Similarity NPC261721
0.6027 Remote Similarity NPC49028
0.6024 Remote Similarity NPC58956
0.6024 Remote Similarity NPC295633
0.6024 Remote Similarity NPC269206
0.6024 Remote Similarity NPC287878
0.6023 Remote Similarity NPC297440
0.6023 Remote Similarity NPC42470
0.6023 Remote Similarity NPC282293
0.6022 Remote Similarity NPC64913
0.6022 Remote Similarity NPC242877
0.6 Remote Similarity NPC158756
0.6 Remote Similarity NPC256640
0.6 Remote Similarity NPC38569
0.6 Remote Similarity NPC205615
0.6 Remote Similarity NPC16279
0.6 Remote Similarity NPC163615
0.6 Remote Similarity NPC472266
0.6 Remote Similarity NPC163093
0.6 Remote Similarity NPC71626
0.5977 Remote Similarity NPC265980
0.5977 Remote Similarity NPC63326
0.5976 Remote Similarity NPC69462
0.5976 Remote Similarity NPC472017
0.5976 Remote Similarity NPC67183
0.5974 Remote Similarity NPC15193
0.5957 Remote Similarity NPC474098
0.5957 Remote Similarity NPC80875
0.5957 Remote Similarity NPC475995
0.5955 Remote Similarity NPC471296
0.5955 Remote Similarity NPC473529
0.5955 Remote Similarity NPC11332
0.5955 Remote Similarity NPC73310
0.5955 Remote Similarity NPC94875
0.5955 Remote Similarity NPC173609
0.5955 Remote Similarity NPC473780
0.5955 Remote Similarity NPC180363
0.5955 Remote Similarity NPC145914
0.5955 Remote Similarity NPC131002
0.5955 Remote Similarity NPC35556
0.5955 Remote Similarity NPC475159
0.5955 Remote Similarity NPC473712
0.5955 Remote Similarity NPC65930
0.5955 Remote Similarity NPC85772
0.5955 Remote Similarity NPC329829
0.5952 Remote Similarity NPC476590
0.5952 Remote Similarity NPC474551
0.5952 Remote Similarity NPC48641
0.5952 Remote Similarity NPC114727
0.5946 Remote Similarity NPC245002
0.5938 Remote Similarity NPC474554
0.5934 Remote Similarity NPC477014
0.5934 Remote Similarity NPC470124
0.5934 Remote Similarity NPC477013
0.5934 Remote Similarity NPC155873
0.5934 Remote Similarity NPC471567
0.5934 Remote Similarity NPC473353
0.5934 Remote Similarity NPC120398
0.593 Remote Similarity NPC187568
0.593 Remote Similarity NPC275530
0.593 Remote Similarity NPC41780
0.5926 Remote Similarity NPC238223
0.5926 Remote Similarity NPC287705
0.5918 Remote Similarity NPC471462
0.5918 Remote Similarity NPC475709
0.5914 Remote Similarity NPC475819
0.5914 Remote Similarity NPC476805
0.5904 Remote Similarity NPC129665
0.5897 Remote Similarity NPC179087
0.5897 Remote Similarity NPC217940
0.5897 Remote Similarity NPC44343
0.5897 Remote Similarity NPC210303
0.5897 Remote Similarity NPC474658
0.5897 Remote Similarity NPC473737
0.5895 Remote Similarity NPC6099
0.5895 Remote Similarity NPC327760
0.5895 Remote Similarity NPC114345
0.5895 Remote Similarity NPC470520
0.5895 Remote Similarity NPC473707

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC124072 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
0.5955 Remote Similarity NPD5209 Approved
0.575 Remote Similarity NPD2685 Clinical (unspecified phase)
0.5694 Remote Similarity NPD6927 Phase 3
0.5604 Remote Similarity NPD4752 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   21773481
ChEMBL   CHEMBL497086
ZINC  

Physicochemical Properties

Molecular Weight:  475.85
ALogP:  1.5683
MLogP:  1.9
XLogP:  3.664
# Rotatable Bonds:  13
Polar Surface Area:  61.83
# H-Bond Aceptor:  5
# H-Bond Donor:  0
# Rings:  1
# Heavy Atoms:  20

Download Data

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