Natural Product: NPC476604

Natural Product ID:  NPC476604
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C20H34Br2O2
Standard InCHIKey:  LGDQHJXARMHVRI-DDCRMBBTSA-N
Standard InCHI:  InChI=1S/C20H34Br2O2/c1-7-19(5,24)12-10-15-14(2)8-9-17(22)20(15,6)13-11-16(21)18(3,4)23/h7,15-17,23-24H,1-2,8-13H2,3-6H3/t15-,16?,17+,19?,20+/m1/s1
Canonical SMILES:  C=CC(CC[C@@H]1C(=C)CC[C@@H]([C@@]1(C)CCC(C(O)(C)C)Br)Br)(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
NPO18989 Aplysia depilans Species Aplysiidae Eukaryota Skyros Island (GPS coordinates 38°87' N, 24°57' E), in the North Sporades complex of the Aegean Sea, Greece 2011-AUG PMID[25814031]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT81 Cell Line A549 Homo sapiens IC50 > 100000 nM 25814031
NPT81 Cell Line A549 Homo sapiens IC50 = 86900 nM 25814031
NPT65 Cell Line HepG2 Homo sapiens IC50 > 100000 nM 25814031
NPT65 Cell Line HepG2 Homo sapiens IC50 = 66300 nM 25814031
NPT1718 Cell Line A431 Homo sapiens IC50 > 100000 nM 25814031
NPT83 Cell Line MCF7 Homo sapiens IC50 > 100000 nM 25814031
NPT83 Cell Line MCF7 Homo sapiens IC50 = 60700 nM 25814031
NPT165 Cell Line HeLa Homo sapiens IC50 = 91800 nM 25814031
NPT165 Cell Line HeLa Homo sapiens IC50 = 47400 nM 25814031

  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 NPC476604 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
0.9265 High Similarity NPC476609
0.9118 High Similarity NPC475077
0.9 High Similarity NPC476605
0.8873 High Similarity NPC476606
0.8873 High Similarity NPC476607
0.875 High Similarity NPC476608
0.8514 High Similarity NPC476603
0.8514 High Similarity NPC476610
0.806 Intermediate Similarity NPC41160
0.7857 Intermediate Similarity NPC476406
0.7821 Intermediate Similarity NPC311891
0.7792 Intermediate Similarity NPC129501
0.7692 Intermediate Similarity NPC113024
0.7606 Intermediate Similarity NPC279434
0.759 Intermediate Similarity NPC188896
0.759 Intermediate Similarity NPC131453
0.7576 Intermediate Similarity NPC39068
0.7534 Intermediate Similarity NPC9942
0.7403 Intermediate Similarity NPC61080
0.7262 Intermediate Similarity NPC174273
0.726 Intermediate Similarity NPC101307
0.726 Intermediate Similarity NPC88454
0.726 Intermediate Similarity NPC117607
0.7229 Intermediate Similarity NPC313115
0.7222 Intermediate Similarity NPC64123
0.7215 Intermediate Similarity NPC274750
0.7215 Intermediate Similarity NPC215307
0.7188 Intermediate Similarity NPC131623
0.7179 Intermediate Similarity NPC30575
0.7143 Intermediate Similarity NPC46610
0.7143 Intermediate Similarity NPC18819
0.7093 Intermediate Similarity NPC224552
0.7093 Intermediate Similarity NPC239453
0.7059 Intermediate Similarity NPC264779
0.7051 Intermediate Similarity NPC474946
0.7051 Intermediate Similarity NPC35397
0.7027 Intermediate Similarity NPC68703
0.7027 Intermediate Similarity NPC69649
0.7 Intermediate Similarity NPC156912
0.6986 Remote Similarity NPC258595
0.6974 Remote Similarity NPC34834
0.6962 Remote Similarity NPC265588
0.6944 Remote Similarity NPC81615
0.6944 Remote Similarity NPC174956
0.6923 Remote Similarity NPC476366
0.6923 Remote Similarity NPC201048
0.6901 Remote Similarity NPC323153
0.6897 Remote Similarity NPC329643
0.6889 Remote Similarity NPC257510
0.6889 Remote Similarity NPC299714
0.6857 Remote Similarity NPC474769
0.6857 Remote Similarity NPC189290
0.6849 Remote Similarity NPC225415
0.6842 Remote Similarity NPC476431
0.6835 Remote Similarity NPC32832
0.6806 Remote Similarity NPC210346
0.679 Remote Similarity NPC179028
0.679 Remote Similarity NPC471409
0.679 Remote Similarity NPC275494
0.6761 Remote Similarity NPC5698
0.6753 Remote Similarity NPC475728
0.675 Remote Similarity NPC470749
0.6739 Remote Similarity NPC34732
0.6739 Remote Similarity NPC92231
0.6712 Remote Similarity NPC474480
0.6711 Remote Similarity NPC276616
0.6711 Remote Similarity NPC94192
0.6711 Remote Similarity NPC245795
0.6711 Remote Similarity NPC471238
0.6711 Remote Similarity NPC2648
0.6709 Remote Similarity NPC476736
0.6709 Remote Similarity NPC306727
0.6707 Remote Similarity NPC476438
0.6707 Remote Similarity NPC83436
0.6707 Remote Similarity NPC192999
0.6667 Remote Similarity NPC167706
0.6667 Remote Similarity NPC176621
0.6667 Remote Similarity NPC135648
0.6667 Remote Similarity NPC91594
0.6667 Remote Similarity NPC132542
0.6667 Remote Similarity NPC470758
0.6667 Remote Similarity NPC470711
0.6667 Remote Similarity NPC242001
0.6667 Remote Similarity NPC149680
0.6667 Remote Similarity NPC471272
0.6667 Remote Similarity NPC471660
0.6627 Remote Similarity NPC209944
0.6627 Remote Similarity NPC241290
0.6627 Remote Similarity NPC164840
0.6623 Remote Similarity NPC210323
0.6623 Remote Similarity NPC471560
0.6622 Remote Similarity NPC68656
0.6622 Remote Similarity NPC219940
0.6622 Remote Similarity NPC309300
0.6622 Remote Similarity NPC101128
0.6585 Remote Similarity NPC83351
0.6585 Remote Similarity NPC167891
0.6582 Remote Similarity NPC130665
0.6582 Remote Similarity NPC471799
0.6582 Remote Similarity NPC472506
0.6582 Remote Similarity NPC68443
0.6579 Remote Similarity NPC114651
0.6579 Remote Similarity NPC197805
0.6575 Remote Similarity NPC475251
0.6571 Remote Similarity NPC179024
0.6548 Remote Similarity NPC249423
0.6548 Remote Similarity NPC264245
0.6543 Remote Similarity NPC63958
0.6543 Remote Similarity NPC253190
0.6538 Remote Similarity NPC145498
0.6538 Remote Similarity NPC283316
0.6506 Remote Similarity NPC233295
0.6506 Remote Similarity NPC31330
0.65 Remote Similarity NPC243342
0.65 Remote Similarity NPC477138
0.65 Remote Similarity NPC237510
0.65 Remote Similarity NPC27395
0.65 Remote Similarity NPC329090
0.65 Remote Similarity NPC78527
0.65 Remote Similarity NPC91858
0.65 Remote Similarity NPC475793
0.65 Remote Similarity NPC71152
0.65 Remote Similarity NPC471797
0.6494 Remote Similarity NPC96484
0.6494 Remote Similarity NPC139785
0.6494 Remote Similarity NPC208999
0.6477 Remote Similarity NPC109900
0.6471 Remote Similarity NPC218616
0.6471 Remote Similarity NPC49964
0.6471 Remote Similarity NPC87489
0.6471 Remote Similarity NPC296701
0.6463 Remote Similarity NPC31037
0.6456 Remote Similarity NPC471268
0.6456 Remote Similarity NPC477792
0.6456 Remote Similarity NPC471271
0.6456 Remote Similarity NPC164045
0.6447 Remote Similarity NPC475897
0.6447 Remote Similarity NPC222366
0.6447 Remote Similarity NPC267027
0.6447 Remote Similarity NPC286669
0.6447 Remote Similarity NPC250977
0.6447 Remote Similarity NPC476039
0.6447 Remote Similarity NPC103734
0.6438 Remote Similarity NPC66020
0.6438 Remote Similarity NPC240506
0.6438 Remote Similarity NPC252809
0.6437 Remote Similarity NPC33663
0.6429 Remote Similarity NPC15714
0.6429 Remote Similarity NPC96362
0.6429 Remote Similarity NPC324772
0.6429 Remote Similarity NPC474592
0.6429 Remote Similarity NPC234193
0.642 Remote Similarity NPC133580
0.642 Remote Similarity NPC144075
0.642 Remote Similarity NPC328104
0.642 Remote Similarity NPC185536
0.642 Remote Similarity NPC319090
0.642 Remote Similarity NPC291503
0.6418 Remote Similarity NPC329773
0.641 Remote Similarity NPC473893
0.641 Remote Similarity NPC474248
0.64 Remote Similarity NPC144650
0.64 Remote Similarity NPC290367
0.64 Remote Similarity NPC300593
0.6395 Remote Similarity NPC273356
0.6395 Remote Similarity NPC97491
0.6386 Remote Similarity NPC11908
0.6386 Remote Similarity NPC247783
0.6386 Remote Similarity NPC472501
0.6386 Remote Similarity NPC476314
0.6386 Remote Similarity NPC472342
0.6386 Remote Similarity NPC301707
0.6386 Remote Similarity NPC269543
0.6386 Remote Similarity NPC297996
0.6386 Remote Similarity NPC474216
0.6375 Remote Similarity NPC476422
0.6375 Remote Similarity NPC182717
0.6375 Remote Similarity NPC474743
0.6375 Remote Similarity NPC474140
0.6375 Remote Similarity NPC329763
0.6364 Remote Similarity NPC171225
0.6364 Remote Similarity NPC139207
0.6364 Remote Similarity NPC263161
0.6364 Remote Similarity NPC308522
0.6364 Remote Similarity NPC100445
0.6364 Remote Similarity NPC253303
0.6364 Remote Similarity NPC136813
0.6364 Remote Similarity NPC269077
0.6364 Remote Similarity NPC74885
0.6364 Remote Similarity NPC185874
0.6353 Remote Similarity NPC47761
0.6353 Remote Similarity NPC320525
0.6353 Remote Similarity NPC476646
0.6351 Remote Similarity NPC194208
0.6351 Remote Similarity NPC79576
0.6351 Remote Similarity NPC15152
0.6351 Remote Similarity NPC282694
0.6351 Remote Similarity NPC469728
0.6341 Remote Similarity NPC310643
0.6341 Remote Similarity NPC1973

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC476604 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
0.65 Remote Similarity NPD4785 Approved
0.65 Remote Similarity NPD4784 Approved
0.65 Remote Similarity NPD6926 Approved
0.65 Remote Similarity NPD6924 Approved
0.6456 Remote Similarity NPD4243 Approved
0.6429 Remote Similarity NPD6931 Approved
0.6429 Remote Similarity NPD6930 Phase 2
0.6386 Remote Similarity NPD7322 Clinical (unspecified phase)
0.6341 Remote Similarity NPD6933 Approved
0.631 Remote Similarity NPD6929 Approved
0.6235 Remote Similarity NPD7514 Phase 3
0.6235 Remote Similarity NPD7332 Phase 2
0.622 Remote Similarity NPD8264 Approved
0.6207 Remote Similarity NPD6695 Phase 3
0.619 Remote Similarity NPD7145 Approved
0.6136 Remote Similarity NPD7338 Clinical (unspecified phase)
0.6125 Remote Similarity NPD7144 Approved
0.6125 Remote Similarity NPD7143 Approved
0.6118 Remote Similarity NPD4195 Approved
0.6071 Remote Similarity NPD6925 Approved
0.6071 Remote Similarity NPD5776 Phase 2
0.6071 Remote Similarity NPD6932 Approved
0.6067 Remote Similarity NPD6893 Approved
0.6049 Remote Similarity NPD7150 Approved
0.6049 Remote Similarity NPD7151 Approved
0.6049 Remote Similarity NPD7152 Approved
0.6047 Remote Similarity NPD7509 Discontinued
0.6047 Remote Similarity NPD7525 Registered
0.6024 Remote Similarity NPD4190 Phase 3
0.6024 Remote Similarity NPD7339 Approved
0.6024 Remote Similarity NPD6942 Approved
0.6024 Remote Similarity NPD5275 Approved
0.6 Remote Similarity NPD4519 Discontinued
0.6 Remote Similarity NPD4623 Approved
0.6 Remote Similarity NPD6923 Approved
0.6 Remote Similarity NPD6922 Approved
0.5977 Remote Similarity NPD6898 Phase 1
0.5977 Remote Similarity NPD6902 Approved
0.5952 Remote Similarity NPD3701 Clinical (unspecified phase)
0.5934 Remote Similarity NPD7750 Discontinued
0.5934 Remote Similarity NPD7524 Approved
0.593 Remote Similarity NPD7645 Phase 2
0.5921 Remote Similarity NPD368 Approved
0.5761 Remote Similarity NPD4751 Clinical (unspecified phase)
0.5753 Remote Similarity NPD342 Phase 1
0.5747 Remote Similarity NPD6683 Phase 2
0.573 Remote Similarity NPD4221 Approved
0.573 Remote Similarity NPD4223 Phase 3
0.5714 Remote Similarity NPD5329 Approved
0.5684 Remote Similarity NPD7087 Discontinued
0.5682 Remote Similarity NPD4695 Discontinued
0.5676 Remote Similarity NPD4219 Approved
0.5667 Remote Similarity NPD4788 Approved
0.5652 Remote Similarity NPD5690 Phase 2
0.5625 Remote Similarity NPD7331 Phase 2
0.5606 Remote Similarity NPD1799 Clinical (unspecified phase)
0.5604 Remote Similarity NPD4197 Approved
0.5604 Remote Similarity NPD4786 Approved

Structure

External Identifiers

PubChem CID  
ChEMBL   CHEMBL3577685
ZINC  

Physicochemical Properties

Molecular Weight:  464.09
ALogP:  2.9256
MLogP:  3.22
XLogP:  5.404
# Rotatable Bonds:  16
Polar Surface Area:  40.46
# H-Bond Aceptor:  2
# H-Bond Donor:  2
# Rings:  1
# Heavy Atoms:  24

Download Data

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Structure MOL file  
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Biological Activities  
Similar NPs/Drugs