Natural Product: NPC476424

Natural Product ID:  NPC476424
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C20H33BrO2
Standard InCHIKey:  WHLAGUKIUYKHHP-ABFWNZAKSA-N
Standard InCHI:  InChI=1S/C20H33BrO2/c1-12(2)20(23)11-13-9-14-16-17(3,7-8-19(14,20)10-13)15(21)5-6-18(16,4)22/h12-16,22-23H,5-11H2,1-4H3/t13-,14-,15-,16-,17+,18+,19+,20+/m0/s1
Canonical SMILES:  Br[C@H]1CC[C@@]([C@@H]2[C@]1(C)CC[C@]13[C@H]2C[C@@H](C1)C[C@@]3(O)C(C)C)(C)O
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
NPO29354 Sphaerococcus coronopifolius Species Sphaerococcaceae Eukaryota PMID[20045651]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT114 Cell Line LoVo Homo sapiens IC50 = 56000 nM 19456120
NPT2 Others Unspecified IC50 = 75000 nM 9214730
NPT81 Cell Line A549 Homo sapiens IC50 = 63000 nM 11141102
NPT306 Cell Line PC-3 Homo sapiens IC50 = 43000 nM 18183025
NPT170 Cell Line SK-MEL-28 Homo sapiens IC50 > 100000 nM 23398362
NPT2 Others Unspecified IC50 = 64000 nM 16792409

  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 NPC476424 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
0.8933 High Similarity NPC329871
0.7895 Intermediate Similarity NPC476422
0.7564 Intermediate Similarity NPC237510
0.7564 Intermediate Similarity NPC475793
0.7558 Intermediate Similarity NPC475817
0.7536 Intermediate Similarity NPC3025
0.7368 Intermediate Similarity NPC474756
0.7273 Intermediate Similarity NPC477820
0.7237 Intermediate Similarity NPC63190
0.7222 Intermediate Similarity NPC95958
0.7215 Intermediate Similarity NPC153719
0.7179 Intermediate Similarity NPC251201
0.7179 Intermediate Similarity NPC63588
0.7179 Intermediate Similarity NPC232925
0.7176 Intermediate Similarity NPC163616
0.7162 Intermediate Similarity NPC209686
0.7162 Intermediate Similarity NPC249078
0.7162 Intermediate Similarity NPC236099
0.7125 Intermediate Similarity NPC304499
0.7108 Intermediate Similarity NPC269333
0.7101 Intermediate Similarity NPC36002
0.7101 Intermediate Similarity NPC102336
0.7051 Intermediate Similarity NPC66407
0.7051 Intermediate Similarity NPC129829
0.7051 Intermediate Similarity NPC254037
0.7037 Intermediate Similarity NPC139765
0.7037 Intermediate Similarity NPC131584
0.7037 Intermediate Similarity NPC317242
0.7 Intermediate Similarity NPC470610
0.7 Intermediate Similarity NPC202146
0.7 Intermediate Similarity NPC32222
0.6974 Remote Similarity NPC243469
0.6974 Remote Similarity NPC475943
0.6974 Remote Similarity NPC190827
0.6962 Remote Similarity NPC192192
0.6951 Remote Similarity NPC163597
0.6914 Remote Similarity NPC48795
0.6914 Remote Similarity NPC475458
0.6905 Remote Similarity NPC476610
0.6905 Remote Similarity NPC129501
0.6883 Remote Similarity NPC44122
0.6875 Remote Similarity NPC470071
0.6875 Remote Similarity NPC127094
0.6875 Remote Similarity NPC1340
0.6875 Remote Similarity NPC187471
0.6875 Remote Similarity NPC252182
0.6867 Remote Similarity NPC105208
0.6867 Remote Similarity NPC477227
0.6867 Remote Similarity NPC128951
0.6867 Remote Similarity NPC302578
0.6867 Remote Similarity NPC476233
0.6867 Remote Similarity NPC192046
0.6867 Remote Similarity NPC185915
0.6849 Remote Similarity NPC162685
0.6842 Remote Similarity NPC118937
0.6842 Remote Similarity NPC281540
0.6842 Remote Similarity NPC167995
0.6842 Remote Similarity NPC159654
0.6829 Remote Similarity NPC231680
0.6829 Remote Similarity NPC91387
0.6829 Remote Similarity NPC270306
0.6795 Remote Similarity NPC48079
0.6786 Remote Similarity NPC471045
0.6786 Remote Similarity NPC18857
0.6786 Remote Similarity NPC67657
0.6712 Remote Similarity NPC135438
0.6712 Remote Similarity NPC150713
0.6712 Remote Similarity NPC29976
0.6711 Remote Similarity NPC114891
0.6709 Remote Similarity NPC472741
0.6707 Remote Similarity NPC228994
0.6707 Remote Similarity NPC192501
0.6707 Remote Similarity NPC10476
0.6707 Remote Similarity NPC477508
0.6706 Remote Similarity NPC287452
0.6706 Remote Similarity NPC476176
0.6667 Remote Similarity NPC475077
0.6667 Remote Similarity NPC142712
0.6667 Remote Similarity NPC474574
0.6667 Remote Similarity NPC133596
0.6667 Remote Similarity NPC475388
0.6667 Remote Similarity NPC11907
0.6667 Remote Similarity NPC64081
0.6629 Remote Similarity NPC313115
0.6628 Remote Similarity NPC474714
0.6628 Remote Similarity NPC66766
0.6628 Remote Similarity NPC117137
0.6627 Remote Similarity NPC155441
0.6627 Remote Similarity NPC186851
0.6627 Remote Similarity NPC158208
0.6627 Remote Similarity NPC243027
0.6627 Remote Similarity NPC196136
0.6625 Remote Similarity NPC299948
0.6625 Remote Similarity NPC241085
0.6625 Remote Similarity NPC470830
0.6625 Remote Similarity NPC107919
0.6622 Remote Similarity NPC476735
0.6588 Remote Similarity NPC477819
0.6588 Remote Similarity NPC477817
0.6582 Remote Similarity NPC475884
0.6582 Remote Similarity NPC473230
0.6579 Remote Similarity NPC148174
0.6579 Remote Similarity NPC71460
0.6579 Remote Similarity NPC218585
0.6556 Remote Similarity NPC475276
0.6556 Remote Similarity NPC131365
0.6548 Remote Similarity NPC470145
0.6543 Remote Similarity NPC231945
0.6543 Remote Similarity NPC282454
0.6538 Remote Similarity NPC473276
0.6538 Remote Similarity NPC41577
0.6538 Remote Similarity NPC472946
0.6538 Remote Similarity NPC474380
0.6512 Remote Similarity NPC81074
0.6512 Remote Similarity NPC477282
0.6486 Remote Similarity NPC236588
0.6484 Remote Similarity NPC5943
0.6477 Remote Similarity NPC470611
0.6477 Remote Similarity NPC296734
0.6471 Remote Similarity NPC212453
0.6471 Remote Similarity NPC171658
0.6463 Remote Similarity NPC109457
0.6463 Remote Similarity NPC127283
0.6463 Remote Similarity NPC157777
0.6463 Remote Similarity NPC473279
0.6463 Remote Similarity NPC131506
0.6463 Remote Similarity NPC195530
0.6463 Remote Similarity NPC157422
0.6463 Remote Similarity NPC8004
0.6463 Remote Similarity NPC100586
0.6447 Remote Similarity NPC84218
0.6438 Remote Similarity NPC178223
0.6438 Remote Similarity NPC166894
0.6438 Remote Similarity NPC283655
0.6438 Remote Similarity NPC277917
0.6438 Remote Similarity NPC89069
0.6437 Remote Similarity NPC257296
0.6437 Remote Similarity NPC71535
0.6437 Remote Similarity NPC248944
0.6437 Remote Similarity NPC7479
0.6437 Remote Similarity NPC78545
0.642 Remote Similarity NPC196197
0.6413 Remote Similarity NPC188896
0.6413 Remote Similarity NPC131453
0.641 Remote Similarity NPC69149
0.6404 Remote Similarity NPC29342
0.6404 Remote Similarity NPC478054
0.6404 Remote Similarity NPC2572
0.6404 Remote Similarity NPC232023
0.6395 Remote Similarity NPC147993
0.6395 Remote Similarity NPC42853
0.6395 Remote Similarity NPC471769
0.6395 Remote Similarity NPC31828
0.6395 Remote Similarity NPC472502
0.6395 Remote Similarity NPC472500
0.6395 Remote Similarity NPC475
0.6395 Remote Similarity NPC472499
0.6386 Remote Similarity NPC473238
0.6386 Remote Similarity NPC472341
0.6375 Remote Similarity NPC88454
0.6375 Remote Similarity NPC101307
0.6375 Remote Similarity NPC117607
0.6364 Remote Similarity NPC95804
0.6364 Remote Similarity NPC185547
0.6364 Remote Similarity NPC190940
0.6364 Remote Similarity NPC469745
0.6353 Remote Similarity NPC477601
0.6353 Remote Similarity NPC473916
0.6353 Remote Similarity NPC477602
0.6344 Remote Similarity NPC224552
0.6344 Remote Similarity NPC239453
0.6333 Remote Similarity NPC242016
0.6322 Remote Similarity NPC49599
0.6322 Remote Similarity NPC476316
0.6322 Remote Similarity NPC220379
0.6322 Remote Similarity NPC49627
0.6322 Remote Similarity NPC24504
0.631 Remote Similarity NPC308440
0.631 Remote Similarity NPC472854
0.631 Remote Similarity NPC472503
0.6304 Remote Similarity NPC210658
0.6304 Remote Similarity NPC472396
0.6304 Remote Similarity NPC161928
0.6296 Remote Similarity NPC475786
0.6296 Remote Similarity NPC473225
0.6292 Remote Similarity NPC286719
0.6292 Remote Similarity NPC477286
0.6289 Remote Similarity NPC156912
0.6279 Remote Similarity NPC202540
0.6265 Remote Similarity NPC478103
0.6264 Remote Similarity NPC266651
0.6264 Remote Similarity NPC273290
0.6264 Remote Similarity NPC232044
0.625 Remote Similarity NPC16449
0.625 Remote Similarity NPC470609
0.625 Remote Similarity NPC47149
0.6237 Remote Similarity NPC128475
0.6235 Remote Similarity NPC24014
0.6235 Remote Similarity NPC3403
0.6235 Remote Similarity NPC27349

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC476424 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
0.675 Remote Similarity NPD4787 Phase 1
0.6625 Remote Similarity NPD4267 Clinical (unspecified phase)
0.65 Remote Similarity NPD5360 Phase 3
0.65 Remote Similarity NPD5361 Clinical (unspecified phase)
0.6437 Remote Similarity NPD6928 Phase 2
0.6395 Remote Similarity NPD3671 Phase 1
0.6265 Remote Similarity NPD4243 Approved
0.6207 Remote Similarity NPD6114 Approved
0.6207 Remote Similarity NPD6115 Approved
0.6207 Remote Similarity NPD6118 Approved
0.6207 Remote Similarity NPD6697 Approved
0.6145 Remote Similarity NPD4245 Approved
0.6145 Remote Similarity NPD4244 Approved
0.6125 Remote Similarity NPD3171 Clinical (unspecified phase)
0.6118 Remote Similarity NPD4785 Approved
0.6118 Remote Similarity NPD4784 Approved
0.6071 Remote Similarity NPD4808 Clinical (unspecified phase)
0.6071 Remote Similarity NPD4809 Clinical (unspecified phase)
0.6071 Remote Similarity NPD4758 Discontinued
0.6047 Remote Similarity NPD3703 Phase 2
0.6047 Remote Similarity NPD3702 Approved
0.6024 Remote Similarity NPD3698 Phase 2
0.5977 Remote Similarity NPD6117 Approved
0.5952 Remote Similarity NPD4789 Approved
0.593 Remote Similarity NPD6113 Clinical (unspecified phase)
0.5909 Remote Similarity NPD6116 Phase 1
0.5904 Remote Similarity NPD6705 Phase 1
0.5889 Remote Similarity NPD7525 Registered
0.5882 Remote Similarity NPD6081 Approved
0.5862 Remote Similarity NPD5275 Approved
0.5862 Remote Similarity NPD4190 Phase 3
0.5857 Remote Similarity NPD386 Approved
0.5857 Remote Similarity NPD388 Approved
0.5854 Remote Similarity NPD4224 Phase 2
0.5843 Remote Similarity NPD5364 Discontinued
0.5833 Remote Similarity NPD3700 Clinical (unspecified phase)
0.5833 Remote Similarity NPD3699 Clinical (unspecified phase)
0.5778 Remote Similarity NPD4195 Approved
0.5714 Remote Similarity NPD4748 Discontinued
0.5699 Remote Similarity NPD4788 Approved
0.5673 Remote Similarity NPD7632 Discontinued
0.5657 Remote Similarity NPD8171 Discontinued
0.5625 Remote Similarity NPD4751 Clinical (unspecified phase)
0.5618 Remote Similarity NPD3701 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   46216818
ChEMBL   CHEMBL599690
ZINC  

Physicochemical Properties

Molecular Weight:  384.17
ALogP:  0.3299
MLogP:  3.33
XLogP:  4.736
# Rotatable Bonds:  8
Polar Surface Area:  40.46
# H-Bond Aceptor:  2
# H-Bond Donor:  2
# Rings:  4
# Heavy Atoms:  23

Download Data

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