Natural Product: NPC475110

Natural Product ID:  NPC475110
Common Name:   4-Bromo-3-Butyl-5-(Dibromomethyl)-5-Methoxyfuran-2-One
IUPAC Name:   4-bromo-3-butyl-5-(dibromomethyl)-5-methoxyfuran-2-one
Synonyms:  
Molecular Formula:   C10H13Br3O3
Standard InCHIKey:  XZEZVRZGEWQEOF-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C10H13Br3O3/c1-3-4-5-6-7(11)10(15-2,9(12)13)16-8(6)14/h9H,3-5H2,1-2H3
Canonical SMILES:  CCCCC1=C(Br)C(OC1=O)(OC)C(Br)Br
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
NPT6 Organism Plasmodium falciparum Plasmodium falciparum Activity > 50 % 26403929
NPT1034 Cell Line Lu1 Homo sapiens ED50 > 20 ug/ml 26083682
NPT91 Cell Line KB Homo sapiens ED50 = 8 ug/ml 21761866
NPT91 Cell Line KB Homo sapiens ED50 = 10.5 ug/ml PubChem BioAssay data set
NPT6 Organism Plasmodium falciparum Plasmodium falciparum Activity > 50 % PubChem BioAssay data set
NPT858 Cell Line LNCaP Homo sapiens ED50 = 6.6 ug/ml 11374974
NPT133 Cell Line ZR-75-1 Homo sapiens ED50 = 6.7 ug/ml 20028819
NPT91 Cell Line KB Homo sapiens ED50 = 7.6 ug/ml 1336040

  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 NPC475110 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
0.9091 High Similarity NPC124072
0.9091 High Similarity NPC269103
0.8657 High Similarity NPC299932
0.8657 High Similarity NPC475113
0.8594 High Similarity NPC53136
0.8594 High Similarity NPC173409
0.8571 High Similarity NPC217537
0.8286 Intermediate Similarity NPC188354
0.8 Intermediate Similarity NPC112983
0.8 Intermediate Similarity NPC162571
0.7971 Intermediate Similarity NPC494
0.7838 Intermediate Similarity NPC85743
0.7838 Intermediate Similarity NPC102065
0.7568 Intermediate Similarity NPC225022
0.7568 Intermediate Similarity NPC238554
0.7534 Intermediate Similarity NPC177030
0.7397 Intermediate Similarity NPC146583
0.7013 Intermediate Similarity NPC228902
0.7013 Intermediate Similarity NPC24827
0.6849 Remote Similarity NPC218477
0.6835 Remote Similarity NPC199134
0.6835 Remote Similarity NPC286816
0.6806 Remote Similarity NPC248125
0.6795 Remote Similarity NPC10572
0.6714 Remote Similarity NPC151648
0.6622 Remote Similarity NPC470032
0.6579 Remote Similarity NPC186531
0.6579 Remote Similarity NPC84038
0.6548 Remote Similarity NPC469570
0.6548 Remote Similarity NPC48210
0.6515 Remote Similarity NPC473784
0.6494 Remote Similarity NPC144419
0.6494 Remote Similarity NPC474705
0.6486 Remote Similarity NPC203335
0.6471 Remote Similarity NPC245002
0.6438 Remote Similarity NPC133904
0.6438 Remote Similarity NPC131174
0.6429 Remote Similarity NPC286189
0.64 Remote Similarity NPC280374
0.6389 Remote Similarity NPC68110
0.6329 Remote Similarity NPC329826
0.6329 Remote Similarity NPC469414
0.6324 Remote Similarity NPC49028
0.625 Remote Similarity NPC123360
0.6234 Remote Similarity NPC67183
0.6216 Remote Similarity NPC470688
0.6216 Remote Similarity NPC182794
0.6203 Remote Similarity NPC259599
0.6203 Remote Similarity NPC474758
0.6203 Remote Similarity NPC476355
0.6203 Remote Similarity NPC15499
0.6203 Remote Similarity NPC294434
0.6203 Remote Similarity NPC117746
0.6197 Remote Similarity NPC133600
0.6184 Remote Similarity NPC287705
0.6184 Remote Similarity NPC470256
0.6184 Remote Similarity NPC276290
0.6184 Remote Similarity NPC474823
0.6176 Remote Similarity NPC159535
0.6176 Remote Similarity NPC151761
0.6173 Remote Similarity NPC57744
0.6173 Remote Similarity NPC68156
0.6164 Remote Similarity NPC132243
0.6164 Remote Similarity NPC474658
0.6154 Remote Similarity NPC163003
0.6154 Remote Similarity NPC135698
0.6125 Remote Similarity NPC329852
0.6111 Remote Similarity NPC79756
0.6104 Remote Similarity NPC265574
0.6104 Remote Similarity NPC475004
0.6098 Remote Similarity NPC299235
0.6098 Remote Similarity NPC471220
0.6098 Remote Similarity NPC128276
0.6087 Remote Similarity NPC478117
0.6076 Remote Similarity NPC295633
0.6076 Remote Similarity NPC269206
0.6076 Remote Similarity NPC58956
0.6061 Remote Similarity NPC236338
0.6053 Remote Similarity NPC194871
0.6053 Remote Similarity NPC472266
0.6049 Remote Similarity NPC27205
0.6047 Remote Similarity NPC71626
0.6024 Remote Similarity NPC178277
0.6024 Remote Similarity NPC150646
0.6023 Remote Similarity NPC280810
0.6 Remote Similarity NPC471296
0.6 Remote Similarity NPC220766
0.6 Remote Similarity NPC140287
0.5976 Remote Similarity NPC316500
0.5976 Remote Similarity NPC41780
0.5976 Remote Similarity NPC187568
0.5952 Remote Similarity NPC47653
0.5949 Remote Similarity NPC129665
0.5949 Remote Similarity NPC257618
0.5949 Remote Similarity NPC133098
0.5946 Remote Similarity NPC179087
0.5946 Remote Similarity NPC475073
0.5946 Remote Similarity NPC217940
0.5946 Remote Similarity NPC473737
0.5946 Remote Similarity NPC210303
0.5946 Remote Similarity NPC474774
0.5946 Remote Similarity NPC155849
0.5946 Remote Similarity NPC44343
0.5942 Remote Similarity NPC154626
0.5938 Remote Similarity NPC270706
0.5921 Remote Similarity NPC116013
0.5921 Remote Similarity NPC191233
0.5904 Remote Similarity NPC93763
0.5904 Remote Similarity NPC108816
0.5897 Remote Similarity NPC232812
0.5897 Remote Similarity NPC476591
0.5897 Remote Similarity NPC88877
0.5882 Remote Similarity NPC325031
0.5882 Remote Similarity NPC471325
0.5882 Remote Similarity NPC282293
0.5882 Remote Similarity NPC216407
0.5882 Remote Similarity NPC42470
0.5875 Remote Similarity NPC476489
0.5875 Remote Similarity NPC476490
0.5875 Remote Similarity NPC287878
0.5862 Remote Similarity NPC41856
0.5854 Remote Similarity NPC271986
0.5854 Remote Similarity NPC235906
0.5854 Remote Similarity NPC473223
0.5846 Remote Similarity NPC128280
0.5844 Remote Similarity NPC21998
0.5833 Remote Similarity NPC63326
0.5833 Remote Similarity NPC270126
0.5833 Remote Similarity NPC471299
0.5833 Remote Similarity NPC474084
0.5833 Remote Similarity NPC265980
0.5824 Remote Similarity NPC475995
0.5824 Remote Similarity NPC474098
0.5823 Remote Similarity NPC64234
0.5823 Remote Similarity NPC37929
0.5814 Remote Similarity NPC35556
0.5814 Remote Similarity NPC329829
0.5814 Remote Similarity NPC310450
0.5814 Remote Similarity NPC475159
0.5814 Remote Similarity NPC11332
0.5814 Remote Similarity NPC173609
0.5814 Remote Similarity NPC11383
0.5814 Remote Similarity NPC94875
0.5814 Remote Similarity NPC180363
0.5814 Remote Similarity NPC474959
0.5814 Remote Similarity NPC475046
0.5814 Remote Similarity NPC473529
0.5814 Remote Similarity NPC73310
0.5814 Remote Similarity NPC473712
0.5814 Remote Similarity NPC65930
0.5814 Remote Similarity NPC131002
0.5814 Remote Similarity NPC145914
0.5814 Remote Similarity NPC473780
0.5795 Remote Similarity NPC471300
0.5795 Remote Similarity NPC474860
0.5789 Remote Similarity NPC470123
0.5789 Remote Similarity NPC282760
0.5783 Remote Similarity NPC103987
0.5783 Remote Similarity NPC141789
0.5783 Remote Similarity NPC171204
0.5783 Remote Similarity NPC65603
0.5783 Remote Similarity NPC476028
0.5783 Remote Similarity NPC320630
0.5783 Remote Similarity NPC7563
0.5783 Remote Similarity NPC116177
0.5783 Remote Similarity NPC97516
0.5783 Remote Similarity NPC53581
0.5778 Remote Similarity NPC475739
0.5775 Remote Similarity NPC86948
0.5765 Remote Similarity NPC281132
0.5761 Remote Similarity NPC473707
0.5761 Remote Similarity NPC141831
0.5753 Remote Similarity NPC478095
0.5753 Remote Similarity NPC159650
0.5753 Remote Similarity NPC22897
0.5747 Remote Similarity NPC286770
0.5747 Remote Similarity NPC193198
0.5747 Remote Similarity NPC284472
0.5747 Remote Similarity NPC475947
0.5747 Remote Similarity NPC475714
0.5747 Remote Similarity NPC253801
0.5747 Remote Similarity NPC144415
0.5747 Remote Similarity NPC229799
0.5735 Remote Similarity NPC15129
0.5732 Remote Similarity NPC478191
0.5732 Remote Similarity NPC138408
0.5732 Remote Similarity NPC226669
0.5732 Remote Similarity NPC478195
0.5732 Remote Similarity NPC478192
0.5732 Remote Similarity NPC478196
0.5732 Remote Similarity NPC244166
0.5732 Remote Similarity NPC478194
0.5732 Remote Similarity NPC155587
0.5732 Remote Similarity NPC193351
0.5732 Remote Similarity NPC478193
0.573 Remote Similarity NPC474062
0.5714 Remote Similarity NPC478120
0.5714 Remote Similarity NPC471465
0.5714 Remote Similarity NPC267231
0.5714 Remote Similarity NPC63445

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC475110 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
0.597 Remote Similarity NPD6927 Phase 3
0.5789 Remote Similarity NPD2685 Clinical (unspecified phase)
0.5632 Remote Similarity NPD4752 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   44583890
ChEMBL   CHEMBL498292
ZINC  

Physicochemical Properties

Molecular Weight:  417.84
ALogP:  1.7623
MLogP:  1.9
XLogP:  4.11
# Rotatable Bonds:  10
Polar Surface Area:  35.53
# H-Bond Aceptor:  3
# H-Bond Donor:  0
# Rings:  1
# Heavy Atoms:  16

Download Data

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