Natural Product: NPC473784

Natural Product ID:  NPC473784
Common Name:   7,8,8-Tribromo-6-Oxooct-7-En-3-Yl Acetate
IUPAC Name:   (7,8,8-tribromo-6-oxooct-7-en-3-yl) acetate
Synonyms:  
Molecular Formula:   C10H13Br3O3
Standard InCHIKey:  ICHOPLKOJHEXIT-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C10H13Br3O3/c1-3-7(16-6(2)14)4-5-8(15)9(11)10(12)13/h7H,3-5H2,1-2H3
Canonical SMILES:  CCC(OC(=O)C)CCC(=O)C(=C(Br)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
NPT2 Others Unspecified Activity = 31.7 % PubChem BioAssay data set
NPT2 Others Unspecified IC50 = 2000 nM PubChem BioAssay data set
NPT3085 Organism Penicillium oxalicum Penicillium oxalicum IZ = 8 mm 17107790
NPT2 Others Unspecified IC50 >= 200000 nM 24617951
NPT3085 Organism Penicillium oxalicum Penicillium oxalicum IZ = 9 mm 22686608
NPT2 Others Unspecified IC50 = 2000 nM 23398362
NPT3085 Organism Penicillium oxalicum Penicillium oxalicum IZ = 6 mm 10.1021/np50041a029

  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 NPC473784 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
0.7255 Intermediate Similarity NPC473674
0.6515 Remote Similarity NPC475110
0.6429 Remote Similarity NPC124072
0.6429 Remote Similarity NPC269103
0.6377 Remote Similarity NPC494
0.6364 Remote Similarity NPC273545
0.6346 Remote Similarity NPC94368
0.6308 Remote Similarity NPC217537
0.6296 Remote Similarity NPC176500
0.6286 Remote Similarity NPC299932
0.6286 Remote Similarity NPC475113
0.625 Remote Similarity NPC145045
0.625 Remote Similarity NPC52700
0.625 Remote Similarity NPC63182
0.625 Remote Similarity NPC105329
0.6197 Remote Similarity NPC162571
0.6197 Remote Similarity NPC112983
0.6154 Remote Similarity NPC229252
0.6154 Remote Similarity NPC143857
0.6119 Remote Similarity NPC53136
0.6119 Remote Similarity NPC173409
0.6078 Remote Similarity NPC154642
0.6078 Remote Similarity NPC80396
0.6078 Remote Similarity NPC321699
0.6071 Remote Similarity NPC47363
0.6071 Remote Similarity NPC287231
0.6038 Remote Similarity NPC80234
0.6034 Remote Similarity NPC216130
0.6027 Remote Similarity NPC188354
0.6027 Remote Similarity NPC177030
0.6 Remote Similarity NPC470411
0.597 Remote Similarity NPC474774
0.5932 Remote Similarity NPC163345
0.5926 Remote Similarity NPC149299
0.5926 Remote Similarity NPC40597
0.5926 Remote Similarity NPC256163
0.5926 Remote Similarity NPC250028
0.589 Remote Similarity NPC146583
0.5873 Remote Similarity NPC474672
0.5873 Remote Similarity NPC28779
0.5873 Remote Similarity NPC223677
0.5873 Remote Similarity NPC200845
0.5873 Remote Similarity NPC128061
0.5873 Remote Similarity NPC10316
0.5867 Remote Similarity NPC238554
0.5867 Remote Similarity NPC225022
0.5862 Remote Similarity NPC326957
0.5818 Remote Similarity NPC53541
0.5806 Remote Similarity NPC71761
0.58 Remote Similarity NPC286695
0.5781 Remote Similarity NPC327388
0.5775 Remote Similarity NPC470256
0.5769 Remote Similarity NPC80641
0.5741 Remote Similarity NPC81263
0.5741 Remote Similarity NPC223249
0.5735 Remote Similarity NPC54925
0.5714 Remote Similarity NPC102065
0.5714 Remote Similarity NPC203531
0.5714 Remote Similarity NPC137538
0.5714 Remote Similarity NPC236579
0.5714 Remote Similarity NPC85743
0.5694 Remote Similarity NPC296522
0.5694 Remote Similarity NPC144511
0.5692 Remote Similarity NPC323597
0.5692 Remote Similarity NPC323498
0.5692 Remote Similarity NPC211752
0.569 Remote Similarity NPC172042
0.569 Remote Similarity NPC282440
0.5686 Remote Similarity NPC57499
0.5686 Remote Similarity NPC154396
0.5676 Remote Similarity NPC472956
0.5667 Remote Similarity NPC250919
0.566 Remote Similarity NPC220061
0.5652 Remote Similarity NPC328089
0.5652 Remote Similarity NPC68343
0.5645 Remote Similarity NPC161366
0.5636 Remote Similarity NPC165533
0.5634 Remote Similarity NPC194871
0.5625 Remote Similarity NPC52264
0.5616 Remote Similarity NPC42526
0.56 Remote Similarity NPC469643
0.56 Remote Similarity NPC12904
0.56 Remote Similarity NPC469641

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC473784 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
0.6071 Remote Similarity NPD2699 Approved
0.5763 Remote Similarity NPD5343 Approved
0.5763 Remote Similarity NPD6125 Clinical (unspecified phase)
0.566 Remote Similarity NPD9131 Discovery

Structure

External Identifiers

PubChem CID   15674300
ChEMBL   CHEMBL451853
ZINC  

Physicochemical Properties

Molecular Weight:  417.84
ALogP:  1.2337
MLogP:  1.9
XLogP:  3.709
# Rotatable Bonds:  12
Polar Surface Area:  43.37
# H-Bond Aceptor:  3
# H-Bond Donor:  0
# Rings:  0
# Heavy Atoms:  16

Download Data

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