Natural Product: NPC45728

Natural Product ID:  NPC45728
Common Name:   Spongiadioxin C
IUPAC Name:   3,6,8-tribromodibenzo-p-dioxin-1-ol
Synonyms:   Spongiadioxin C
Molecular Formula:   C12H5Br3O3
Standard InCHIKey:  XZPITRJUKODSMI-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C12H5Br3O3/c13-5-1-7(15)11-9(3-5)18-12-8(16)2-6(14)4-10(12)17-11/h1-4,16H
Canonical SMILES:  Brc1cc(O)c2c(c1)Oc1c(O2)cc(cc1Br)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
NPO24471 Dysidea dendyi Species Dysideidae Eukaryota PMID[12193037]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified IC50 > 100000 nM 15332862
NPT792 Individual Protein Arachidonate 15-lipoxygenase Homo sapiens IC50 = 800 nM 15332862
NPT1119 Individual Protein Arachidonate 12-lipoxygenase Homo sapiens IC50 = 30000 nM 15332862
NPT2 Others Unspecified IC50 = 5700 nM 24164206

  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 NPC45728 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
0.9754 High Similarity NPC206183
0.9754 High Similarity NPC222684
0.936 High Similarity NPC178301
0.9256 High Similarity NPC235166
0.9083 High Similarity NPC104124
0.9032 High Similarity NPC1744
0.9032 High Similarity NPC163019
0.9008 High Similarity NPC44270
0.9008 High Similarity NPC86007
0.8934 High Similarity NPC63317
0.8934 High Similarity NPC41232
0.8862 High Similarity NPC153580
0.8862 High Similarity NPC226737
0.8862 High Similarity NPC196371
0.8862 High Similarity NPC170824
0.8862 High Similarity NPC47769
0.8862 High Similarity NPC299939
0.8806 High Similarity NPC8577
0.879 High Similarity NPC173511
0.879 High Similarity NPC88733
0.879 High Similarity NPC137922
0.879 High Similarity NPC40302
0.877 High Similarity NPC191194
0.872 High Similarity NPC97157
0.872 High Similarity NPC175520
0.872 High Similarity NPC159866
0.872 High Similarity NPC25134
0.872 High Similarity NPC64130
0.872 High Similarity NPC295879
0.8651 High Similarity NPC68350
0.8651 High Similarity NPC197576
0.8651 High Similarity NPC230013
0.8651 High Similarity NPC81149
0.8651 High Similarity NPC131940
0.864 High Similarity NPC474375
0.8293 Intermediate Similarity NPC221301
0.8226 Intermediate Similarity NPC162294
0.816 Intermediate Similarity NPC264379
0.8031 Intermediate Similarity NPC71186
0.8 Intermediate Similarity NPC286337
0.7829 Intermediate Similarity NPC214289
0.7812 Intermediate Similarity NPC76915
0.7812 Intermediate Similarity NPC151617
0.7808 Intermediate Similarity NPC152947
0.771 Intermediate Similarity NPC205850
0.7686 Intermediate Similarity NPC319933
0.7594 Intermediate Similarity NPC105147
0.7594 Intermediate Similarity NPC228875
0.7594 Intermediate Similarity NPC126216
0.7561 Intermediate Similarity NPC307875
0.7388 Intermediate Similarity NPC145780
0.7372 Intermediate Similarity NPC110677
0.7302 Intermediate Similarity NPC124712
0.7226 Intermediate Similarity NPC228972
0.7226 Intermediate Similarity NPC122792
0.7222 Intermediate Similarity NPC232654
0.7194 Intermediate Similarity NPC5447
0.7194 Intermediate Similarity NPC250432
0.7154 Intermediate Similarity NPC314803
0.7153 Intermediate Similarity NPC192810
0.7143 Intermediate Similarity NPC226331
0.7143 Intermediate Similarity NPC46274
0.7122 Intermediate Similarity NPC181361
0.7122 Intermediate Similarity NPC469622
0.7122 Intermediate Similarity NPC189589
0.7101 Intermediate Similarity NPC221090
0.7083 Intermediate Similarity NPC245386
0.708 Intermediate Similarity NPC152722
0.7071 Intermediate Similarity NPC210355
0.7071 Intermediate Similarity NPC37074
0.7071 Intermediate Similarity NPC216836
0.7071 Intermediate Similarity NPC470699
0.7063 Intermediate Similarity NPC127624
0.7063 Intermediate Similarity NPC202762
0.7063 Intermediate Similarity NPC86655
0.7055 Intermediate Similarity NPC271942
0.7042 Intermediate Similarity NPC91291
0.7015 Intermediate Similarity NPC9248
0.7014 Intermediate Similarity NPC244890
0.7007 Intermediate Similarity NPC190454
0.7007 Intermediate Similarity NPC97432
0.7 Intermediate Similarity NPC298845
0.6993 Remote Similarity NPC220825
0.6993 Remote Similarity NPC42760
0.6993 Remote Similarity NPC268266
0.6993 Remote Similarity NPC268342
0.6985 Remote Similarity NPC61516
0.6985 Remote Similarity NPC10932
0.6985 Remote Similarity NPC247364
0.6985 Remote Similarity NPC232084
0.6972 Remote Similarity NPC45824
0.6966 Remote Similarity NPC170694
0.6966 Remote Similarity NPC317380
0.6957 Remote Similarity NPC71579
0.6957 Remote Similarity NPC262253
0.6957 Remote Similarity NPC473411
0.695 Remote Similarity NPC469621
0.695 Remote Similarity NPC50368
0.6947 Remote Similarity NPC255068
0.6944 Remote Similarity NPC61477
0.6944 Remote Similarity NPC474134
0.6944 Remote Similarity NPC126029
0.6944 Remote Similarity NPC261619
0.6944 Remote Similarity NPC185604
0.6944 Remote Similarity NPC219876
0.6944 Remote Similarity NPC78770
0.6944 Remote Similarity NPC131128
0.6944 Remote Similarity NPC15658
0.694 Remote Similarity NPC193067
0.6934 Remote Similarity NPC276195
0.6923 Remote Similarity NPC214860
0.6923 Remote Similarity NPC472338
0.6923 Remote Similarity NPC226493
0.6923 Remote Similarity NPC208769
0.6923 Remote Similarity NPC160081
0.6918 Remote Similarity NPC94750
0.6918 Remote Similarity NPC234333
0.6918 Remote Similarity NPC260898
0.6918 Remote Similarity NPC474206
0.6918 Remote Similarity NPC121812
0.6918 Remote Similarity NPC112246
0.6918 Remote Similarity NPC47398
0.6918 Remote Similarity NPC470356
0.6918 Remote Similarity NPC112939
0.6912 Remote Similarity NPC226629
0.6906 Remote Similarity NPC473572
0.6906 Remote Similarity NPC95168
0.6906 Remote Similarity NPC474169
0.6906 Remote Similarity NPC217854
0.6901 Remote Similarity NPC247146
0.6897 Remote Similarity NPC168059
0.6897 Remote Similarity NPC229442
0.6897 Remote Similarity NPC36661
0.6889 Remote Similarity NPC259638
0.6875 Remote Similarity NPC309787
0.6875 Remote Similarity NPC472597
0.6875 Remote Similarity NPC287780
0.6871 Remote Similarity NPC16435
0.6871 Remote Similarity NPC227503
0.6871 Remote Similarity NPC306441
0.6871 Remote Similarity NPC474639
0.6871 Remote Similarity NPC269091
0.6871 Remote Similarity NPC162659
0.6871 Remote Similarity NPC302701
0.6871 Remote Similarity NPC270456
0.6871 Remote Similarity NPC248727
0.6871 Remote Similarity NPC230734
0.6871 Remote Similarity NPC265433
0.687 Remote Similarity NPC247871
0.6857 Remote Similarity NPC5796
0.6857 Remote Similarity NPC25817
0.6857 Remote Similarity NPC206487
0.6855 Remote Similarity NPC38980
0.6853 Remote Similarity NPC85049
0.6849 Remote Similarity NPC256307
0.6849 Remote Similarity NPC66840
0.6849 Remote Similarity NPC106215
0.6835 Remote Similarity NPC229213
0.6835 Remote Similarity NPC41562
0.6829 Remote Similarity NPC114325
0.6829 Remote Similarity NPC16649
0.6828 Remote Similarity NPC7903
0.6828 Remote Similarity NPC201587
0.6828 Remote Similarity NPC35932
0.6828 Remote Similarity NPC253105
0.6828 Remote Similarity NPC161203
0.6828 Remote Similarity NPC160991
0.6828 Remote Similarity NPC184447
0.6828 Remote Similarity NPC16208
0.6828 Remote Similarity NPC470752
0.6824 Remote Similarity NPC326797
0.6824 Remote Similarity NPC176051
0.6824 Remote Similarity NPC65530
0.6824 Remote Similarity NPC102904
0.6824 Remote Similarity NPC211549
0.6824 Remote Similarity NPC107551
0.6824 Remote Similarity NPC474282
0.6824 Remote Similarity NPC276490
0.6824 Remote Similarity NPC103976
0.6824 Remote Similarity NPC59324
0.6822 Remote Similarity NPC473653
0.6812 Remote Similarity NPC166759
0.6812 Remote Similarity NPC471486
0.6809 Remote Similarity NPC17943
0.6809 Remote Similarity NPC193544
0.6809 Remote Similarity NPC278552
0.6809 Remote Similarity NPC233410
0.6809 Remote Similarity NPC472093
0.6809 Remote Similarity NPC57490
0.6809 Remote Similarity NPC208950
0.6809 Remote Similarity NPC117214
0.6809 Remote Similarity NPC207179
0.6809 Remote Similarity NPC475169
0.6809 Remote Similarity NPC203133
0.6809 Remote Similarity NPC167571
0.6809 Remote Similarity NPC265483
0.6809 Remote Similarity NPC299584
0.6809 Remote Similarity NPC221077
0.6809 Remote Similarity NPC60885
0.6809 Remote Similarity NPC298757

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC45728 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
0.7194 Intermediate Similarity NPD1530 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD1529 Clinical (unspecified phase)
0.6944 Remote Similarity NPD1612 Clinical (unspecified phase)
0.6944 Remote Similarity NPD1613 Approved
0.6829 Remote Similarity NPD9296 Approved
0.6772 Remote Similarity NPD291 Approved
0.675 Remote Similarity NPD9094 Approved
0.6715 Remote Similarity NPD1548 Phase 1
0.6643 Remote Similarity NPD1610 Phase 2
0.6642 Remote Similarity NPD1408 Clinical (unspecified phase)
0.6621 Remote Similarity NPD3027 Phase 3
0.6454 Remote Similarity NPD915 Approved
0.6452 Remote Similarity NPD9365 Approved
0.6438 Remote Similarity NPD3537 Clinical (unspecified phase)
0.642 Remote Similarity NPD4288 Approved
0.6357 Remote Similarity NPD7534 Approved
0.6357 Remote Similarity NPD7533 Approved
0.6327 Remote Similarity NPD4908 Phase 1
0.6319 Remote Similarity NPD4749 Approved
0.6303 Remote Similarity NPD9093 Approved
0.6296 Remote Similarity NPD556 Approved
0.6284 Remote Similarity NPD4625 Phase 3
0.6267 Remote Similarity NPD1558 Phase 1
0.625 Remote Similarity NPD9089 Approved
0.6242 Remote Similarity NPD4907 Clinical (unspecified phase)
0.6207 Remote Similarity NPD2982 Phase 2
0.6207 Remote Similarity NPD2983 Phase 2
0.6204 Remote Similarity NPD228 Approved
0.6203 Remote Similarity NPD1511 Approved
0.6196 Remote Similarity NPD1934 Approved
0.6194 Remote Similarity NPD968 Approved
0.6181 Remote Similarity NPD1091 Approved
0.6181 Remote Similarity NPD422 Phase 1
0.6149 Remote Similarity NPD1653 Approved
0.6138 Remote Similarity NPD2981 Phase 2
0.6125 Remote Similarity NPD1512 Approved
0.6095 Remote Similarity NPD4010 Discontinued
0.6065 Remote Similarity NPD3454 Phase 3
0.6061 Remote Similarity NPD2801 Approved
0.6061 Remote Similarity NPD1465 Phase 2
0.6045 Remote Similarity NPD9244 Approved
0.604 Remote Similarity NPD3018 Phase 2
0.6034 Remote Similarity NPD4287 Approved
0.6032 Remote Similarity NPD9295 Approved
0.6029 Remote Similarity NPD290 Approved
0.6029 Remote Similarity NPD9552 Approved
0.6026 Remote Similarity NPD6410 Clinical (unspecified phase)
0.5988 Remote Similarity NPD4868 Clinical (unspecified phase)
0.5986 Remote Similarity NPD4379 Clinical (unspecified phase)
0.5964 Remote Similarity NPD2393 Clinical (unspecified phase)
0.5957 Remote Similarity NPD9299 Approved
0.594 Remote Similarity NPD1242 Phase 1
0.5926 Remote Similarity NPD2184 Approved
0.5926 Remote Similarity NPD2183 Approved
0.5926 Remote Similarity NPD9501 Approved
0.5924 Remote Similarity NPD1552 Clinical (unspecified phase)
0.5924 Remote Similarity NPD1550 Clinical (unspecified phase)
0.5893 Remote Similarity NPD3882 Suspended
0.5886 Remote Similarity NPD1549 Phase 2
0.5867 Remote Similarity NPD1469 Clinical (unspecified phase)
0.586 Remote Similarity NPD6100 Approved
0.586 Remote Similarity NPD6099 Approved
0.586 Remote Similarity NPD8095 Phase 1
0.5839 Remote Similarity NPD3225 Approved
0.5838 Remote Similarity NPD6166 Phase 2
0.5838 Remote Similarity NPD6168 Clinical (unspecified phase)
0.5838 Remote Similarity NPD6167 Clinical (unspecified phase)
0.5828 Remote Similarity NPD2861 Phase 2
0.5817 Remote Similarity NPD6859 Clinical (unspecified phase)
0.5783 Remote Similarity NPD4675 Approved
0.5783 Remote Similarity NPD4678 Approved
0.5759 Remote Similarity NPD1551 Phase 2
0.5755 Remote Similarity NPD2684 Approved
0.5753 Remote Similarity NPD1797 Approved
0.5753 Remote Similarity NPD1798 Approved
0.575 Remote Similarity NPD1652 Phase 2
0.574 Remote Similarity NPD2296 Approved
0.5739 Remote Similarity NPD7054 Approved
0.5731 Remote Similarity NPD6234 Discontinued
0.5724 Remote Similarity NPD1103 Approved
0.5724 Remote Similarity NPD1102 Approved
0.5714 Remote Similarity NPD3750 Approved
0.5714 Remote Similarity NPD6516 Phase 2
0.5714 Remote Similarity NPD5846 Approved
0.5706 Remote Similarity NPD7074 Phase 3
0.5706 Remote Similarity NPD7213 Phase 3
0.5706 Remote Similarity NPD7472 Approved
0.5706 Remote Similarity NPD4357 Discontinued
0.5706 Remote Similarity NPD7212 Phase 2
0.5695 Remote Similarity NPD3827 Clinical (unspecified phase)
0.5694 Remote Similarity NPD6671 Approved
0.5682 Remote Similarity NPD3818 Discontinued
0.5671 Remote Similarity NPD7447 Phase 1
0.5664 Remote Similarity NPD5283 Phase 1
0.5647 Remote Similarity NPD3817 Phase 2
0.5641 Remote Similarity NPD3620 Phase 2
0.5641 Remote Similarity NPD1240 Approved
0.5641 Remote Similarity NPD3619 Clinical (unspecified phase)
0.5633 Remote Similarity NPD4538 Approved
0.5633 Remote Similarity NPD4537 Clinical (unspecified phase)
0.5633 Remote Similarity NPD4536 Approved
0.5625 Remote Similarity NPD3540 Phase 1
0.5617 Remote Similarity NPD6398 Clinical (unspecified phase)
0.5611 Remote Similarity NPD4338 Clinical (unspecified phase)
0.5605 Remote Similarity NPD230 Phase 1
0.5605 Remote Similarity NPD1933 Approved
0.5605 Remote Similarity NPD4340 Discontinued
0.5602 Remote Similarity NPD5403 Approved
0.56 Remote Similarity NPD1608 Approved

Structure

External Identifiers

PubChem CID   636835
ChEMBL   CHEMBL185753
ZINC  

Physicochemical Properties

Molecular Weight:  433.78
ALogP:  1.8979
MLogP:  2.12
XLogP:  4.115
# Rotatable Bonds:  4
Polar Surface Area:  38.69
# H-Bond Aceptor:  0
# H-Bond Donor:  1
# Rings:  3
# Heavy Atoms:  18

Download Data

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